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-(2-azanyl-2-oxidanylidene-ethyl)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-(2-azanyl-2-oxidanylidene-ethyl)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-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)-(2-amino-2-oxoethyl)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-(2-amino-2-oxoethyl)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-ethyl)carbamoyl]-4-guanidino-butyl]pyrrolidine-2-carboxamide Formula: C46H69N13O10 MolecularWeight: 964.12116

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)N(CC(=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(CC(=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/C46H69N13O10/c1-5-30(47)43(66)59(25-37(50)61)44(67)32(14-10-20-53-46(51)52)54-41(64)35-15-11-21-58(35)45(68)34(24-36(49)60)56-42(65)38(26(3)4)57-40(63)33(23-27-12-8-7-9-13-27)55-39(62)31(48)22-28-16-18-29(19-17-28)69-6-2/h7-9,12-13,16-19,26,30-35,38H,5-6,10-11,14-15,20-25,47-48H2,1-4H3,(H2,49,60)(H2,50,61)(H,54,64)(H,55,62)(H,56,65)(H,57,63)(H4,51,52,53)