(4S)-4-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-5-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-1,3-bis(oxidanyl)-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2

Systemtic Name: (4S)-4-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-5-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-1,3-bis(oxidanyl)-1-oxidanylidene-propan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2 Openeye Name: (4S)-4-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-5-[[(1S,2R)-2-hydroxy-1-[[(1S,2R)-2-hydroxy-1-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1R)-2-[[(1S)-2-[(2S)-2-[[(1S)-2-hydroxy-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]pyrrolidin-1-yl]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]carbamoyl]propyl]carbamoyl]propyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-4-[[(2S)-2-amino-4-methyl-1-oxopentyl]amino]-5-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[[(2S)-1,3-dihydroxy-1-oxopropan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-1,3-dihydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (4S)-4-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-5-[[(1S,2R)-2-hydroxy-1-[[(1S,2R)-2-hydroxy-1-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-[[(1R)-2-[[(1S)-1-(4-hydroxybenzyl)-2-[(2S)-2-[[(1S)-2-hydroxy-2-keto-1-methylol-ethyl]carbamoyl]pyrrolidino]-2-keto-ethyl]amino]-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]-3-methyl-butyl]amino]-2-keto-1-methylol-ethyl]amino]-2-keto-1-methyl-ethyl]amino]-2-keto-1-methyl-ethyl]carbamoyl]propyl]carbamoyl]propyl]amino]-5-keto-valeric acid Formula: C54H86N12O20S MolecularWeight: 1255.39404

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CCC(=O)O)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CS)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)N2CCCC2C(=O)NC(CO)C(=O)O)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)N)O

InChI

InChI=1S/C54H86N12O20S/c1-24(2)18-32(55)45(76)58-33(15-16-40(72)73)46(77)64-42(29(8)70)52(83)65-41(28(7)69)51(82)57-26(5)43(74)56-27(6)44(75)61-36(21-67)48(79)59-34(19-25(3)4)47(78)63-38(23-87)49(80)60-35(20-30-11-13-31(71)14-12-30)53(84)66-17-9-10-39(66)50(81)62-37(22-68)54(85)86/h11-14,24-29,32-39,41-42,67-71,87H,9-10,15-23,55H2,1-8H3,(H,56,74)(H,57,82)(H,58,76)(H,59,79)(H,60,80)(H,61,75)(H,62,81)(H,63,78)(H,64,77)(H,65,83)(H,72,73)(H,85,86)/t26-,27-,28+,29+,32-,33-,34-,35-,36-,37-,38-,39-,41-,42-/m0/s1