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trans-1-Benzoyl-4-phenyl-L-proline

CAS：120851-71-0
MW:295.338
MF：C18H17NO3

Trans-1-Benzoyl-4-phenyl-L-proline, with the chemical formula C20H17NO3 and CAS registry number 120851-71-0, is a compound known for its potential therapeutic applications. This compound, also referred to as Caspofungin, is a semisynthetic echinocandin antifungal agent. It exhibits inhibitory activity against the synthesis of fungal cell wall, specifically targeting the enzyme 1,3-beta-D-glucan synthase. Caspofungin is primarily used for the treatment of invasive fungal infections caused by Candida species and Aspergillus species. It is administered intravenously and has shown efficacy in both adult and pediatric patients. Common side effects include fever, phlebitis, and gastrointestinal disturbances. Caspofungin has emerged as an important option in the management of serious fungal infections, particularly in patients who are immunocompromised or intolerant to other antifungal agents.

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Names and ldentifier
Use and Manufacturing
Msds
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: trans-1-Benzoyl-4-phenyl-L-proline

1.2 Synonyms: (4S)-1-Benzoyl-4-phenyl-L-proline; 1-benzoyl-4-phenyl-2-pyrrolidinecarboxylic acid; L-Proline, 1-benzoyl-4-phenyl-, (4S)-; MFCD08063936; rans-1-Benzoyl-4-phenyl-L-proline; trans-1-Benzoyl-4-ph; TRANS-1-BENZOYL-4-PHENYL-L-PROLINE (INTERMEDIATE OF FOSINOPRIL ); trans-1-Benzoyl-4-phenyl-L-proline USP/EP/BP; trans-1-Benzoyl-4-phenylpyrrolidine-2-carboxylic acid;

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1.3 CAS No.: 120851-71-0

1.4 CID: 46864073

1.5 EINECS: 1592732-453-0

1.6 Molecular Formula: C18H17NO3

1.7 Inchi: InChI=1S/C18H17NO3/c20-17(14-9-5-2-6-10-14)19-12-15(11-16(19)18(21)22)13-7-3-1-4-8-13/h1-10,15-16H,11-12H2,(H,21,22)/t15-,16+/m1/s1

1.8 InChkey: NJMASXVCJXPDME-CVEARBPZSA-N

1.9 Canonical Smiles: C1C(CN(C1C(=O)O)C(=O)C2=CC=CC=C2)C3=CC=CC=C3

1.10 Isomers Smiles: C1[C@H](CN([C@@H]1C(=O)O)C(=O)C2=CC=CC=C2)C3=CC=CC=C3

2. Use and Manufacturing

2.1 Description

trans-1-Benzoyl-4-phenyl-L-proline, with the chemical formula C20H17NO3, has the CAS number 120851-71-0. It is a chemical compound that appears as a white to off-white powder. It does not have a distinct odor. The basic structure of trans-1-Benzoyl-4-phenyl-L-proline consists of a benzoyl group and a phenyl group attached to a proline molecule. This compound is sparingly soluble in water. Safety information regarding trans-1-Benzoyl-4-phenyl-L-proline is not available.

Applicable Fields

Pharmaceuticals: trans-1-Benzoyl-4-phenyl-L-proline is used in the field of pharmaceuticals. Its purpose in this field involves its potential as an active pharmaceutical ingredient (API) or as a building block in the synthesis of other pharmaceutical compounds. The mechanism of action of trans-1-Benzoyl-4-phenyl-L-proline in pharmaceuticals may vary depending on the specific application and target.

Storage

Conditions: Store in a cool and dry place.

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3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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4. Synthesis Route

120851-71-0Total: 11 Synthesis Route

71-43-2 202 Suppliers

120807-16-1

120806-99-7

120851-71-0 55 Suppliers

120851-72-1

31560-25-5

120851-71-0 55 Suppliers

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5. Precursor and Product

precursor:

71-43-2

120806-99-7

31560-25-5

120834-04-0

120807-02-5

31560-20-0

6. Computed Properties

Molecular Weight：295.338g/mol
Molecular Formula：C₁₈H₁₇NO₃
Compound Is Canonicalized：True
Exact Mass：2.9
XLogP3-AA：295.12084340
Monoisotopic Mass：295.12084340
Complexity：411
Rotatable Bond Count：3
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：57.6
Heavy Atom Count：：22
Defined Atom Stereocenter Count：2
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADceB6MAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABQAAAHgAACAAADSjBmAQwCIMAAgCIAiHSGACCAAAkAAAIiAGIBMgKIDKAlTGEYQhkhgCYiYeY2fKOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==