(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-azanyl-5-oxidanylidene-2-[[(2S,3R)-3-oxidanyl-2-[[(2S,3R)-3-oxidanyl-2-[[(2S)-pyrrolidin-2-yl]carbonylamino]butanoyl]amino]butanoyl]amino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]butanedioic acid

Systemtic Name: (2S)-2-[[(2S)-6-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-azanyl-5-oxidanylidene-2-[[(2S,3R)-3-oxidanyl-2-[[(2S,3R)-3-oxidanyl-2-[[(2S)-pyrrolidin-2-yl]carbonylamino]butanoyl]amino]butanoyl]amino]pentanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]butanedioic acid Openeye Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]-5-oxo-pentanoyl]pyrrolidine-2-carbonyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]butanedioic acid CAS Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-5-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-1-oxo-2-[[oxo-[(2S)-2-pyrrolidinyl]methyl]amino]butyl]amino]-1-oxobutyl]amino]-1,5-dioxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-hydroxy-1,5-dioxopentyl]amino]-4-methyl-1-oxopentyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1-oxohexyl]amino]butanedioic acid IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-hydroxy-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]butanedioic acid Traditional Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-prolyl]amino]butanoyl]amino]butanoyl]amino]-5-keto-pentanoyl]prolyl]amino]-5-hydroxy-5-keto-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]succinic acid Formula: C53H82N12O19 MolecularWeight: 1191.28718

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C2CCCN2C(=O)C(CCC(=O)N)NC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C3CCCN3

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@@H]3CCCN3)O

InChI

InChI=1S/C53H82N12O19/c1-26(2)23-35(47(77)61-36(24-29-12-14-30(68)15-13-29)48(78)57-32(9-5-6-20-54)45(75)62-37(53(83)84)25-41(72)73)60-46(76)33(17-19-40(70)71)58-49(79)38-11-8-22-65(38)52(82)34(16-18-39(55)69)59-50(80)42(27(3)66)64-51(81)43(28(4)67)63-44(74)31-10-7-21-56-31/h12-15,26-28,31-38,42-43,56,66-68H,5-11,16-25,54H2,1-4H3,(H2,55,69)(H,57,78)(H,58,79)(H,59,80)(H,60,76)(H,61,77)(H,62,75)(H,63,74)(H,64,81)(H,70,71)(H,72,73)(H,83,84)/t27-,28-,31+,32+,33+,34+,35+,36+,37+,38+,42+,43+/m1/s1