1-[4-azanyl-2-[[2-[[2-[[2-azanyl-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-4-oxidanylidene-butanoyl]-N-[1-[2-azanylbutanoyl-(1-azanyl-1-oxidanylidene-propan-2-yl)amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]pyrrolidine-2-carboxamide

Systemtic Name: 1-[4-azanyl-2-[[2-[[2-[[2-azanyl-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-4-oxidanylidene-butanoyl]-N-[1-[2-azanylbutanoyl-(1-azanyl-1-oxidanylidene-propan-2-yl)amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]pyrrolidine-2-carboxamide Openeye Name: 1-[4-amino-2-[[2-[[2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-4-oxo-butanoyl]-N-[1-[2-aminobutanoyl-(2-amino-1-methyl-2-oxo-ethyl)carbamoyl]-4-guanidino-butyl]pyrrolidine-2-carboxamide CAS Name: 1-[4-amino-2-[[2-[[2-[[2-amino-3-(4-ethoxyphenyl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-methyl-1-oxobutyl]amino]-1,4-dioxobutyl]-N-[1-[(2-amino-1-oxobutyl)-(1-amino-1-oxopropan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-pyrrolidinecarboxamide IUPAC Name: 1-[4-amino-2-[[2-[[2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]-N-[1-[2-aminobutanoyl-(1-amino-1-oxopropan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide Traditional Name: 1-[4-amino-2-[[2-[[2-[(2-amino-3-p-phenetyl-propanoyl)amino]-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-4-keto-butanoyl]-N-[1-[2-aminobutanoyl-(2-amino-2-keto-1-methyl-ethyl)carbamoyl]-4-guanidino-butyl]pyrrolidine-2-carboxamide Formula: C47H71N13O10 MolecularWeight: 978.14774

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)N(C(C)C(=O)N)C(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC=C(C=C3)OCC)N)N

Isomeric SMILES

CCC(C(=O)N(C(C)C(=O)N)C(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC=C(C=C3)OCC)N)N

InChI

InChI=1S/C47H71N13O10/c1-6-31(48)44(67)60(27(5)39(51)62)46(69)33(15-11-21-54-47(52)53)55-42(65)36-16-12-22-59(36)45(68)35(25-37(50)61)57-43(66)38(26(3)4)58-41(64)34(24-28-13-9-8-10-14-28)56-40(63)32(49)23-29-17-19-30(20-18-29)70-7-2/h8-10,13-14,17-20,26-27,31-36,38H,6-7,11-12,15-16,21-25,48-49H2,1-5H3,(H2,50,61)(H2,51,62)(H,55,65)(H,56,63)(H,57,66)(H,58,64)(H4,52,53,54)