(5S)-6-(tert-butylamino)-5-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[3-methoxy-5-[(E)-3-oxidanyl-3-oxidanylidene-prop-1-enyl]phenyl]carbonylamino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-naphthalen-1-yl-propanoyl]amino]-6-oxidanylidene-hexanoic acid

Systemtic Name: (5S)-6-(tert-butylamino)-5-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[3-methoxy-5-[(E)-3-oxidanyl-3-oxidanylidene-prop-1-enyl]phenyl]carbonylamino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-3-naphthalen-1-yl-propanoyl]amino]-6-oxidanylidene-hexanoic acid Openeye Name: (5S)-6-(tert-butylamino)-5-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[3-[(E)-3-hydroxy-3-oxo-prop-1-enyl]-5-methoxy-benzoyl]amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1-naphthyl)propanoyl]amino]-6-oxo-hexanoic acid CAS Name: (5S)-6-(tert-butylamino)-5-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[[3-[(E)-3-hydroxy-3-oxoprop-1-enyl]-5-methoxyphenyl]-oxomethyl]amino]-1-oxo-3-[4-(sulfomethyl)phenyl]propyl]amino]-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(1-naphthalenyl)-1-oxopropyl]amino]-6-oxohexanoic acid IUPAC Name: (5S)-6-(tert-butylamino)-5-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[3-[(E)-3-hydroxy-3-oxoprop-1-enyl]-5-methoxybenzoyl]amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-6-oxohexanoic acid Traditional Name: (5S)-6-(tert-butylamino)-5-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[3-[(E)-3-hydroxy-3-keto-prop-1-enyl]-5-methoxy-benzoyl]amino]-3-[4-(sulfomethyl)phenyl]propanoyl]amino]pentanoyl]prolyl]amino]-3-(1-naphthyl)propanoyl]amino]-6-keto-hexanoic acid Formula: C54H66N6O14S MolecularWeight: 1055.19864

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C(=O)N1CCCC1C(=O)NC(CC2=CC=CC3=CC=CC=C32)C(=O)NC(CCCC(=O)O)C(=O)NC(C)(C)C)NC(=O)C(CC4=CC=C(C=C4)CS(=O)(=O)O)NC(=O)C5=CC(=CC(=C5)C=CC(=O)O)OC

Isomeric SMILES

CCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC3=CC=CC=C32)C(=O)N[C@@H](CCCC(=O)O)C(=O)NC(C)(C)C)NC(=O)[C@H](CC4=CC=C(C=C4)CS(=O)(=O)O)NC(=O)C5=CC(=CC(=C5)/C=C/C(=O)O)OC

InChI

InChI=1S/C54H66N6O14S/c1-6-12-42(56-49(66)43(29-33-20-22-34(23-21-33)32-75(71,72)73)57-48(65)38-27-35(24-25-47(63)64)28-39(30-38)74-5)53(70)60-26-11-18-45(60)52(69)58-44(31-37-15-9-14-36-13-7-8-16-40(36)37)50(67)55-41(17-10-19-46(61)62)51(68)59-54(2,3)4/h7-9,13-16,20-25,27-28,30,41-45H,6,10-12,17-19,26,29,31-32H2,1-5H3,(H,55,67)(H,56,66)(H,57,65)(H,58,69)(H,59,68)(H,61,62)(H,63,64)(H,71,72,73)/b25-24+/t41-,42-,43-,44-,45-/m0/s1