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

Systemtic Name: (2S,3S)-2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]ethanoylamino]ethanoylamino]-3-methyl-pentanoic acid Openeye Name: (2S,3S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-hydroxy-4-oxo-butanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]acetyl]amino]acetyl]amino]-3-methyl-pentanoic acid CAS Name: (2S,3S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-hydroxy-1,4-dioxobutyl]amino]-3-methyl-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-4-methyl-1-oxopentyl]amino]-4-methyl-1-oxopentyl]amino]-1-oxohexyl]amino]-4-hydroxy-1,4-dioxobutyl]amino]-4-methyl-1-oxopentyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-3-methylpentanoic acid IUPAC Name: (2S,3S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-hydroxy-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-hydroxy-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoic acid Traditional Name: (2S,3S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-hydroxy-4-keto-butanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoyl]amino]hexanoyl]amino]-4-hydroxy-4-keto-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]acetyl]amino]acetyl]amino]-3-methyl-valeric acid Formula: C65H104N14O23 MolecularWeight: 1449.60126

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)O)NC(=O)CNC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)O)NC(=O)CNC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)N

InChI

InChI=1S/C65H104N14O23/c1-11-35(10)54(65(101)102)78-48(82)30-68-47(81)29-69-56(92)40(19-20-49(83)84)71-59(95)42(23-32(4)5)73-62(98)45(27-51(87)88)75-57(93)39(14-12-13-21-66)70-58(94)41(22-31(2)3)72-60(96)43(24-33(6)7)74-63(99)46(28-52(89)90)76-61(97)44(25-36-15-17-37(80)18-16-36)77-64(100)53(34(8)9)79-55(91)38(67)26-50(85)86/h15-18,31-35,38-46,53-54,80H,11-14,19-30,66-67H2,1-10H3,(H,68,81)(H,69,92)(H,70,94)(H,71,95)(H,72,96)(H,73,98)(H,74,99)(H,75,93)(H,76,97)(H,77,100)(H,78,82)(H,79,91)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,101,102)/t35-,38-,39-,40-,41-,42-,43-,44-,45-,46-,53-,54-/m0/s1