(2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-5-oxidanylidene-5-[2-(phenylsulfonyl)ethoxy]pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-5-oxidanylidene-5-[2-(phenylsulfonyl)ethoxy]pentanoic acid Openeye Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-(benzyloxycarbonylamino)-2-(tert-butoxycarbonylamino)hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-5-oxo-pentanoyl]amino]-5-[2-(benzenesulfonyl)ethoxy]-5-oxo-pentanoic acid CAS Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexyl]amino]-1-oxopentyl]amino]-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-5-[2-(benzenesulfonyl)ethoxy]-5-oxopentanoic acid IUPAC Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-5-[2-(benzenesulfonyl)ethoxy]-5-oxopentanoic acid Traditional Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-(benzyloxycarbonylamino)-2-(tert-butoxycarbonylamino)hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-5-keto-pentanoyl]amino]-5-(2-besylethoxy)-5-keto-valeric acid Formula: C46H67N7O16S MolecularWeight: 1006.12648

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)OCCS(=O)(=O)C1=CC=CC=C1)C(=O)O)NC(=O)C(CCCCNC(=O)OCC2=CC=CC=C2)NC(=O)OC(C)(C)C

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)OCCS(=O)(=O)C1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CCCCNC(=O)OCC2=CC=CC=C2)NC(=O)OC(C)(C)C

InChI

InChI=1S/C46H67N7O16S/c1-29(2)26-35(51-39(57)32(53-45(64)69-46(3,4)5)18-12-13-23-48-44(63)68-28-30-14-8-6-9-15-30)41(59)52-36(27-54)42(60)49-33(19-21-37(47)55)40(58)50-34(43(61)62)20-22-38(56)67-24-25-70(65,66)31-16-10-7-11-17-31/h6-11,14-17,29,32-36,54H,12-13,18-28H2,1-5H3,(H2,47,55)(H,48,63)(H,49,60)(H,50,58)(H,51,57)(H,52,59)(H,53,64)(H,61,62)/t32-,33-,34-,35-,36-/m0/s1