(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-azanyl-2-[[(2R)-2-azanyl-3-methyl-3-sulfanyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-sulfanyl-propanoic acid

Systemtic Name: (2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-azanyl-2-[[(2R)-2-azanyl-3-methyl-3-sulfanyl-butanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-methyl-butanoyl]amino]-3-oxidanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-propanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-sulfanyl-propanoic acid Openeye Name: (2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-methyl-3-sulfanyl-butanoyl]amino]-5-oxo-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-propanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-sulfanyl-propanoic acid CAS Name: (2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-mercapto-3-methyl-1-oxobutyl]amino]-1,5-dioxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-oxohexyl]amino]-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxopentyl]amino]-3-mercaptopropanoic acid IUPAC Name: (2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoic acid Traditional Name: (2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2R)-2-amino-3-mercapto-3-methyl-butanoyl]amino]-5-keto-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-butanoyl]amino]-3-hydroxy-propanoyl]prolyl]amino]-3-hydroxy-propanoyl]amino]hexanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoyl]amino]-3-mercapto-propionic acid Formula: C53H94N14O18S2 MolecularWeight: 1279.52646

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CS)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(C(C)C)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)(C)S)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C(C)(C)S)N

InChI

InChI=1S/C53H94N14O18S2/c1-10-26(6)38(48(80)62-33(23-86)52(84)85)65-47(79)37(25(4)5)63-41(73)28(14-11-12-18-54)57-43(75)30(20-68)59-45(77)34-15-13-19-67(34)51(83)32(22-70)61-46(78)36(24(2)3)64-44(76)31(21-69)60-49(81)39(27(7)71)66-42(74)29(16-17-35(55)72)58-50(82)40(56)53(8,9)87/h24-34,36-40,68-71,86-87H,10-23,54,56H2,1-9H3,(H2,55,72)(H,57,75)(H,58,82)(H,59,77)(H,60,81)(H,61,78)(H,62,80)(H,63,73)(H,64,76)(H,65,79)(H,66,74)(H,84,85)/t26-,27+,28-,29-,30-,31-,32-,33-,34-,36-,37-,38-,39-,40+/m0/s1