(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]-methyl-amino]propanoyl]amino]-4-methylsulfanyl-butanoyl]-N-[(2S)-1-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]-methyl-amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]-3-phenyl-pyrrolidine-2-carboxamide

Systemtic Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]-methyl-amino]propanoyl]amino]-4-methylsulfanyl-butanoyl]-N-[(2S)-1-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]-methyl-amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]-3-phenyl-pyrrolidine-2-carboxamide Openeye Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexyl-propanoyl]amino]-5-guanidino-pentanoyl]-methyl-amino]propanoyl]amino]-4-methylsulfanyl-butanoyl]-N-[(1S)-2-[[(1S)-2-amino-1-methyl-2-oxo-ethyl]-methyl-amino]-1-(hydroxymethyl)-2-oxo-ethyl]-3-phenyl-pyrrolidine-2-carboxamide CAS Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexyl-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-methylamino]-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]-3-phenyl-2-pyrrolidinecarboxamide IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-methylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]-N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]-3-phenylpyrrolidine-2-carboxamide Traditional Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-cyclohexyl-propanoyl]amino]-5-guanidino-pentanoyl]-methyl-amino]propanoyl]amino]-4-(methylthio)butanoyl]-N-[(1S)-2-[[(1S)-2-amino-2-keto-1-methyl-ethyl]-methyl-amino]-2-keto-1-methylol-ethyl]-3-phenyl-pyrrolidine-2-carboxamide Formula: C44H71N11O9S MolecularWeight: 930.16784

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N)N(C)C(=O)C(CO)NC(=O)C1C(CCN1C(=O)C(CCSC)NC(=O)C(C)N(C)C(=O)C(CCCN=C(N)N)NC(=O)C(CC2CCCCC2)NC(=O)C)C3=CC=CC=C3

Isomeric SMILES

C[C@@H](C(=O)N)N(C)C(=O)[C@H](CO)NC(=O)[C@@H]1C(CCN1C(=O)[C@H](CCSC)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC2CCCCC2)NC(=O)C)C3=CC=CC=C3

InChI

InChI=1S/C44H71N11O9S/c1-26(37(45)58)53(4)42(63)35(25-56)52-40(61)36-31(30-16-11-8-12-17-30)19-22-55(36)43(64)33(20-23-65-6)50-38(59)27(2)54(5)41(62)32(18-13-21-48-44(46)47)51-39(60)34(49-28(3)57)24-29-14-9-7-10-15-29/h8,11-12,16-17,26-27,29,31-36,56H,7,9-10,13-15,18-25H2,1-6H3,(H2,45,58)(H,49,57)(H,50,59)(H,51,60)(H,52,61)(H4,46,47,48)/t26-,27-,31?,32-,33-,34-,35-,36-/m0/s1