(2S)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-carbamoyl-butanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

1. Names and Identifiers

1.1 Name: (2S)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-carbamoyl-butanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

1.2 Synonyms: (2S)-2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-4-carbamoyl-butanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid; (2S)-2-[[(2S)-1-[(2S)-5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid; DermaPep A410; Glycyl-L-glutaminyl-L-prolyl-L-arginine; Palmitoyl Tetrapeptide-3, Palmitoyl Tetrapeptide-7; Palmitoyl Tetrapeptide-7, DermaPep A410, Regestril; Tetrapeptide-7;

1.6 Inchi: InChI=1S/C18H32N8O6/c19-9-14(28)24-10(5-6-13(20)27)16(30)26-8-2-4-12(26)15(29)25-11(17(31)32)3-1-7-23-18(21)22/h10-12H,1-9,19H2,(H2,20,27)(H,24,28)(H,25,29)(H,31,32)(H4,21,22,23)/t10-,11-,12-/m0/s1

1.8 Canonical Smiles: C1CC(N(C1)C(=O)C(CCC(=O)N)NC(=O)CN)C(=O)NC(CCCN=C(N)N)C(=O)O

1.9 Isomers Smiles: C1C[C@H](N(C1)C(=O)[C@H](CCC(=O)N)NC(=O)CN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

2. MSDS

no data available

no data available

3. Computed Properties

Molecular Weight：456.49668g/mol
Molecular Formula：C₁₈H₃₂N₈O₆
Compound Is Canonicalized：True
XLogP3-AA：456.24448077
Monoisotopic Mass：456.24448077
Complexity：739
Rotatable Bond Count：13
Hydrogen Bond Donor Count：7
Hydrogen Bond Acceptor Count：8
Topological Polar Surface Area：249
Heavy Atom Count：：32
Defined Atom Stereocenter Count：3
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：AAADcfB7+AAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQBCAPAAgAoAAGQPAAAAAEAAAAAAIGIAAACQBIAgCAUQAAEFgCQAACcEwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==