(2S)-2-[[(2S)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-3-oxidanyl-pyrrolidin-2-yl]carbonylamino]-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-azanyl-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamothioylamino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]butanediamide

Systemtic Name: (2S)-2-[[(2S)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-3-oxidanyl-pyrrolidin-2-yl]carbonylamino]-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-azanyl-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamothioylamino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]butanediamide Openeye Name: (2S)-2-[[(2S)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-3-hydroxy-pyrrolidine-2-carbonyl]amino]-N-[(1S,2R)-1-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-2-amino-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-4-[(N'-methylcarbamimidoyl)amino]butyl]carbamoyl]-3-methyl-butyl]carbamothioylamino]-1-(cyclohexylmethyl)-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]butanediamide CAS Name: (2S)-2-[[[(2S)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)-1-oxopropyl]-3-hydroxy-2-pyrrolidinyl]-oxomethyl]amino]-N-[(2S,3R)-1-[[(2S)-1-[[[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[[amino(methylimino)methyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-sulfanylidenemethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide IUPAC Name: (2S)-2-[[(2S)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-3-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamothioylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide Traditional Name: (2S)-2-[[(2S)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-3-hydroxy-prolyl]amino]-N-[(1S,2R)-1-[[(1S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-2-amino-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]carbamoyl]-4-[(N'-methylamidino)amino]butyl]carbamoyl]-3-methyl-butyl]thiocarbamoylamino]-1-(cyclohexylmethyl)-2-keto-ethyl]carbamoyl]-2-hydroxy-propyl]succinamide Formula: C58H85N15O13S MolecularWeight: 1232.4532

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CCCNC(=NC)N)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N)NC(=S)NC(=O)C(CC3CCCCC3)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)C4C(CCN4C(=O)C(CC5=CC=C(C=C5)O)NC(=O)C)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(=S)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=NC)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]4C(CCN4C(=O)[C@@H](CC5=CC=C(C=C5)O)NC(=O)C)O)O

InChI

InChI=1S/C58H85N15O13S/c1-30(2)24-41(51(81)66-39(16-11-22-63-57(61)62-5)50(80)67-40(49(60)79)27-35-29-64-38-15-10-9-14-37(35)38)70-58(87)72-53(83)42(25-33-12-7-6-8-13-33)68-54(84)47(31(3)74)71-52(82)43(28-46(59)78)69-55(85)48-45(77)21-23-73(48)56(86)44(65-32(4)75)26-34-17-19-36(76)20-18-34/h9-10,14-15,17-20,29-31,33,39-45,47-48,64,74,76-77H,6-8,11-13,16,21-28H2,1-5H3,(H2,59,78)(H2,60,79)(H,65,75)(H,66,81)(H,67,80)(H,68,84)(H,69,85)(H,71,82)(H3,61,62,63)(H2,70,72,83,87)/t31-,39+,40+,41+,42+,43+,44-,45?,47+,48+/m1/s1