7-[[2-[1-adamantyl-[2-[[2-azanyl-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]-ethanoyl-amino]-2-azanyl-N-(2-azanylbutyl)-5-[bis(azanyl)methylideneamino]-6-oxidanylidene-N-propyl-nonanediamide

Systemtic Name: 7-[[2-[1-adamantyl-[2-[[2-azanyl-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]-ethanoyl-amino]-2-azanyl-N-(2-azanylbutyl)-5-[bis(azanyl)methylideneamino]-6-oxidanylidene-N-propyl-nonanediamide Openeye Name: 7-[acetyl-[2-[1-adamantyl-[2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-2-amino-N-(2-aminobutyl)-5-guanidino-6-oxo-N-propyl-nonanediamide CAS Name: 7-[acetyl-[2-[1-adamantyl-[2-[[2-amino-3-(4-ethoxyphenyl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-methyl-1-oxobutyl]amino]-2-amino-N-(2-aminobutyl)-5-(diaminomethylideneamino)-6-oxo-N-propylnonanediamide IUPAC Name: 7-[acetyl-[2-[1-adamantyl-[2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-2-amino-N-(2-aminobutyl)-5-(diaminomethylideneamino)-6-oxo-N-propylnonanediamide Traditional Name: 7-[acetyl-[2-[1-adamantyl-[2-[(2-amino-3-p-phenetyl-propanoyl)amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-2-amino-N-(2-aminobutyl)-5-guanidino-6-keto-N-propyl-azelaamide Formula: C54H83N11O8 MolecularWeight: 1014.30572

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Descriptors Computed from Structure

Canonical SMILES:

CCCN(CC(CC)N)C(=O)C(CCC(C(=O)C(CC(=O)N)N(C(=O)C)C(=O)C(C(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=C(C=C2)OCC)N)C34CC5CC(C3)CC(C5)C4)N=C(N)N)N

Isomeric SMILES

CCCN(CC(CC)N)C(=O)C(CCC(C(=O)C(CC(=O)N)N(C(=O)C)C(=O)C(C(C)C)N(C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=C(C=C2)OCC)N)C34CC5CC(C3)CC(C5)C4)N=C(N)N)N

InChI

InChI=1S/C54H83N11O8/c1-7-21-63(31-39(55)8-2)50(70)41(56)19-20-43(62-53(59)60)48(68)45(27-46(58)67)64(33(6)66)52(72)47(32(4)5)65(54-28-36-22-37(29-54)24-38(23-36)30-54)51(71)44(26-34-13-11-10-12-14-34)61-49(69)42(57)25-35-15-17-40(18-16-35)73-9-3/h10-18,32,36-39,41-45,47H,7-9,19-31,55-57H2,1-6H3,(H2,58,67)(H,61,69)(H4,59,60,62)