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

Systemtic Name: (2S)-2-[[(2R)-2-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]hexanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Openeye Name: (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]hexanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-oxo-pentanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid CAS Name: (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxohexyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxopropyl]amino]-1,5-dioxopentyl]amino]-3-mercapto-1-oxopropyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Traditional Name: (2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-3-mercapto-propanoyl]amino]-3-hydroxy-butanoyl]amino]hexanoyl]amino]-3-hydroxy-propanoyl]amino]-3-methyl-pentanoyl]prolyl]amino]propanoyl]amino]-5-keto-pentanoyl]amino]-3-mercapto-propanoyl]amino]-3-(4-hydroxyphenyl)propionic acid Formula: C50H81N13O17S2 MolecularWeight: 1200.38504

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CS)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(CS)NC(=O)C(CO)N

Isomeric SMILES

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

InChI

InChI=1S/C50H81N13O17S2/c1-5-24(2)38(61-44(73)33(21-65)58-42(71)30(9-6-7-17-51)56-48(77)39(26(4)66)62-46(75)35(23-82)59-41(70)29(52)20-64)49(78)63-18-8-10-36(63)47(76)54-25(3)40(69)55-31(15-16-37(53)68)43(72)60-34(22-81)45(74)57-32(50(79)80)19-27-11-13-28(67)14-12-27/h11-14,24-26,29-36,38-39,64-67,81-82H,5-10,15-23,51-52H2,1-4H3,(H2,53,68)(H,54,76)(H,55,69)(H,56,77)(H,57,74)(H,58,71)(H,59,70)(H,60,72)(H,61,73)(H,62,75)(H,79,80)/t24-,25-,26+,29-,30-,31-,32-,33-,34-,35-,36-,38-,39-/m0/s1