(4S)-4-[[(2S)-1-[(2R)-2-(2-azanylethanoylamino)-3-sulfanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-(carboxymethylamino)-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanyliden

Systemtic Name: (4S)-4-[[(2S)-1-[(2R)-2-(2-azanylethanoylamino)-3-sulfanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-(carboxymethylamino)-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanyliden Openeye Name: (4S)-4-[[(2S)-1-[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanyl-propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(1S)-2-[[(1S)-2-[[(1S,2R)-1-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methylsulfanyl-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-hydroxy-3-oxo-propyl]carbamoyl]-2-hydroxy-propyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[[(2S)-1-[(2R)-2-[(2-amino-1-oxoethyl)amino]-3-mercapto-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-(carboxymethylamino)-3-mercapto-1-oxopropan-2-yl]amino]-4-(methylthio)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-hydroxy-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-1-[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-hydroxy-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-5-[[(1S)-2-[[(1S)-2-[[(1S,2R)-1-[[(1S)-1-[[(1S)-1-[[(1S)-1-[[(1R)-2-(carboxymethylamino)-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]-3-(methylthio)propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-hydroxy-3-keto-propyl]carbamoyl]-2-hydroxy-propyl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-4-[[(2S)-1-[(2R)-2-(glycylamino)-3-mercapto-propanoyl]prolyl]amino]-5-keto-valeric acid Formula: C58H81N13O19S3 MolecularWeight: 1360.53444

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(CCSC)C(=O)NC(CS)C(=O)NCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)O)NC(=O)C4CCCN4C(=O)C(CS)NC(=O)CN

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(=O)NCC(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CS)NC(=O)CN)O

InChI

InChI=1S/C58H81N13O19S3/c1-28(2)47(56(88)64-36(17-19-93-4)51(83)68-40(26-91)49(81)61-25-46(79)80)69-54(86)39(22-45(77)78)67-57(89)48(29(3)72)70-53(85)37(20-30-11-13-32(73)14-12-30)65-52(84)38(21-31-24-60-34-9-6-5-8-33(31)34)66-50(82)35(15-16-44(75)76)63-55(87)42-10-7-18-71(42)58(90)41(27-92)62-43(74)23-59/h5-6,8-9,11-14,24,28-29,35-42,47-48,60,72-73,91-92H,7,10,15-23,25-27,59H2,1-4H3,(H,61,81)(H,62,74)(H,63,87)(H,64,88)(H,65,84)(H,66,82)(H,67,89)(H,68,83)(H,69,86)(H,70,85)(H,75,76)(H,77,78)(H,79,80)/t29-,35+,36+,37+,38+,39+,40+,41+,42+,47+,48+/m1/s1