2-azanyl-5-(2-azanylhexanoylamino)-2-(2-azanyl-3-phenyl-propanoyl)-3-(3-azanylpropyl)-7-methyl-4-oxidanylidene-octanoic acid

Systemtic Name: 2-azanyl-5-(2-azanylhexanoylamino)-2-(2-azanyl-3-phenyl-propanoyl)-3-(3-azanylpropyl)-7-methyl-4-oxidanylidene-octanoic acid Openeye Name: 2-amino-5-(2-aminohexanoylamino)-2-(2-amino-3-phenyl-propanoyl)-3-(3-aminopropyl)-7-methyl-4-oxo-octanoic acid CAS Name: 2-amino-5-[(2-amino-1-oxohexyl)amino]-2-(2-amino-1-oxo-3-phenylpropyl)-3-(3-aminopropyl)-7-methyl-4-oxooctanoic acid IUPAC Name: 2-amino-5-(2-aminohexanoylamino)-2-(2-amino-3-phenylpropanoyl)-3-(3-aminopropyl)-7-methyl-4-oxooctanoic acid Traditional Name: 2-amino-5-(2-aminohexanoylamino)-3-(3-aminopropyl)-4-keto-7-methyl-2-phenylalanyl-caprylic acid Formula: C27H45N5O5 MolecularWeight: 519.6767

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)NC(CC(C)C)C(=O)C(CCCN)C(C(=O)C(CC1=CC=CC=C1)N)(C(=O)O)N)N

Isomeric SMILES

CCCCC(C(=O)NC(CC(C)C)C(=O)C(CCCN)C(C(=O)C(CC1=CC=CC=C1)N)(C(=O)O)N)N

InChI

InChI=1S/C27H45N5O5/c1-4-5-13-20(29)25(35)32-22(15-17(2)3)23(33)19(12-9-14-28)27(31,26(36)37)24(34)21(30)16-18-10-7-6-8-11-18/h6-8,10-11,17,19-22H,4-5,9,12-16,28-31H2,1-3H3,(H,32,35)(H,36,37)