(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-azanyl-3-oxidanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(phenylmethylsulfanyl)propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-methyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]hexanoyl]amino]pentanedioic acid

Systemtic Name: (2S)-2-[[(2S)-6-azanyl-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-azanyl-3-oxidanyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(phenylmethylsulfanyl)propanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-methyl-butanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]hexanoyl]amino]pentanedioic acid Openeye Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-benzylsulfanyl-propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-3-methyl-butanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-5-oxo-pentanoyl]amino]hexanoyl]amino]pentanedioic acid CAS Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-1-oxo-3-(phenylmethylthio)propyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-3-methyl-1-oxobutyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-1,5-dioxopentyl]amino]-1-oxohexyl]amino]pentanedioic acid IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-benzylsulfanylpropanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]pentanedioic acid Traditional Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(benzylthio)propanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-3-methyl-butanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-5-keto-pentanoyl]amino]hexanoyl]amino]glutaric acid Formula: C64H95N13O23S MolecularWeight: 1446.5774

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CSCC1=CC=CC=C1)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(C(C)O)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CSCC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H]([C@@H](C)O)N

InChI

InChI=1S/C64H95N13O23S/c1-6-33(4)53(77-59(94)43(74-61(96)51(67)34(5)78)28-35-15-17-37(79)18-16-35)63(98)75-45(31-101-30-36-12-8-7-9-13-36)60(95)70-41(21-25-48(83)84)57(92)76-52(32(2)3)62(97)71-40(20-24-47(81)82)56(91)73-44(29-50(87)88)58(93)69-39(19-23-46(66)80)55(90)68-38(14-10-11-27-65)54(89)72-42(64(99)100)22-26-49(85)86/h7-9,12-13,15-18,32-34,38-45,51-53,78-79H,6,10-11,14,19-31,65,67H2,1-5H3,(H2,66,80)(H,68,90)(H,69,93)(H,70,95)(H,71,97)(H,72,89)(H,73,91)(H,74,96)(H,75,98)(H,76,92)(H,77,94)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,99,100)/t33-,34+,38-,39-,40-,41-,42-,43-,44-,45-,51-,52-,53-/m0/s1