2-[[3-aminocarbonyl-5-azanyl-5-azanylidene-1-(azepan-1-yl)-1-oxidanylidene-4-piperidin-3-yl-pentan-2-yl]carbamoylamino]-3-phenyl-propanoic acid

Systemtic Name: 2-[[3-aminocarbonyl-5-azanyl-5-azanylidene-1-(azepan-1-yl)-1-oxidanylidene-4-piperidin-3-yl-pentan-2-yl]carbamoylamino]-3-phenyl-propanoic acid Openeye Name: 2-[[4-amino-1-(azepane-1-carbonyl)-2-carbamoyl-4-imino-3-(3-piperidyl)butyl]carbamoylamino]-3-phenyl-propanoic acid CAS Name: 2-[[[[5-amino-1-(1-azepanyl)-3-carbamoyl-5-imino-1-oxo-4-(3-piperidinyl)pentan-2-yl]amino]-oxomethyl]amino]-3-phenylpropanoic acid IUPAC Name: 2-[[5-amino-1-(azepan-1-yl)-3-carbamoyl-5-imino-1-oxo-4-piperidin-3-ylpentan-2-yl]carbamoylamino]-3-phenylpropanoic acid Traditional Name: 2-[[4-amino-1-(azepane-1-carbonyl)-2-carbamoyl-4-imino-3-(3-piperidyl)butyl]carbamoylamino]-3-phenyl-propionic acid Formula: C27H41N7O5 MolecularWeight: 543.65834

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)C(C(C(C2CCCNC2)C(=N)N)C(=O)N)NC(=O)NC(CC3=CC=CC=C3)C(=O)O

Isomeric SMILES

C1CCCN(CC1)C(=O)C(C(C(C2CCCNC2)C(=N)N)C(=O)N)NC(=O)NC(CC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C27H41N7O5/c28-23(29)20(18-11-8-12-31-16-18)21(24(30)35)22(25(36)34-13-6-1-2-7-14-34)33-27(39)32-19(26(37)38)15-17-9-4-3-5-10-17/h3-5,9-10,18-22,31H,1-2,6-8,11-16H2,(H3,28,29)(H2,30,35)(H,37,38)(H2,32,33,39)