N-[6-[[2-[1-adamantyl-[2-[[2-azanyl-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]-ethanoyl-amino]-2,8-bis(azanyl)-5,8-bis(oxidanylidene)octyl]-N-[1-(2-azanylethylamino)-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]pyrrolidine-2-carboxamide

Systemtic Name: N-[6-[[2-[1-adamantyl-[2-[[2-azanyl-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]-ethanoyl-amino]-2,8-bis(azanyl)-5,8-bis(oxidanylidene)octyl]-N-[1-(2-azanylethylamino)-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]pyrrolidine-2-carboxamide Openeye Name: N-[6-[acetyl-[2-[1-adamantyl-[2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-2,8-diamino-5,8-dioxo-octyl]-N-[1-(2-aminoethylcarbamoyl)-4-guanidino-butyl]pyrrolidine-2-carboxamide CAS Name: N-[6-[acetyl-[2-[1-adamantyl-[2-[[2-amino-3-(4-ethoxyphenyl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-methyl-1-oxobutyl]amino]-2,8-diamino-5,8-dioxooctyl]-N-[1-(2-aminoethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-pyrrolidinecarboxamide IUPAC Name: N-[6-[acetyl-[2-[1-adamantyl-[2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-2,8-diamino-5,8-dioxooctyl]-N-[1-(2-aminoethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide Traditional Name: N-[6-[acetyl-[2-[1-adamantyl-[2-[(2-amino-3-p-phenetyl-propanoyl)amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-2,8-diamino-5,8-diketo-octyl]-N-[1-(2-aminoethylcarbamoyl)-4-guanidino-butyl]pyrrolidine-2-carboxamide Formula: C58H89N13O9 MolecularWeight: 1112.40896

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)CC(C(=O)NC(CC2=CC=CC=C2)C(=O)N(C(C(C)C)C(=O)N(C(CC(=O)N)C(=O)CCC(CN(C(CCCN=C(N)N)C(=O)NCCN)C(=O)C3CCCN3)N)C(=O)C)C45CC6CC(C4)CC(C6)C5)N

Isomeric SMILES

CCOC1=CC=C(C=C1)CC(C(=O)NC(CC2=CC=CC=C2)C(=O)N(C(C(C)C)C(=O)N(C(CC(=O)N)C(=O)CCC(CN(C(CCCN=C(N)N)C(=O)NCCN)C(=O)C3CCCN3)N)C(=O)C)C45CC6CC(C4)CC(C6)C5)N

InChI

InChI=1S/C58H89N13O9/c1-5-80-43-18-15-38(16-19-43)28-44(61)52(75)68-46(29-37-11-7-6-8-12-37)55(78)71(58-31-39-25-40(32-58)27-41(26-39)33-58)51(35(2)3)56(79)70(36(4)72)48(30-50(62)74)49(73)20-17-42(60)34-69(54(77)45-13-9-22-65-45)47(53(76)66-24-21-59)14-10-23-67-57(63)64/h6-8,11-12,15-16,18-19,35,39-42,44-48,51,65H,5,9-10,13-14,17,20-34,59-61H2,1-4H3,(H2,62,74)(H,66,76)(H,68,75)(H4,63,64,67)