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

Systemtic Name: (2R)-2-[[(2S)-2-[[(2S)-6-azanyl-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethanoyl]pyrrolidin-2-yl]carbonylamino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoic acid Openeye Name: (2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoic acid CAS Name: (2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxoethyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-mercaptopropanoic acid IUPAC Name: (2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoic acid Traditional Name: (2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]prolyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-mercapto-propionic acid Formula: C44H68N12O12S2 MolecularWeight: 1021.21392

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CC1=CN=CN1)C(=O)NCC(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CS)C(=O)O)NC(=O)C(CS)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)N)O

InChI

InChI=1S/C44H68N12O12S2/c1-23(2)15-30(51-37(60)28(46)20-69)41(64)55-36(24(3)57)43(66)53-32(17-26-18-47-22-49-26)38(61)48-19-35(59)56-14-6-8-34(56)42(65)50-29(7-4-5-13-45)39(62)52-31(16-25-9-11-27(58)12-10-25)40(63)54-33(21-70)44(67)68/h9-12,18,22-24,28-34,36,57-58,69-70H,4-8,13-17,19-21,45-46H2,1-3H3,(H,47,49)(H,48,61)(H,50,65)(H,51,60)(H,52,62)(H,53,66)(H,54,63)(H,55,64)(H,67,68)/t24-,28+,29+,30+,31+,32+,33+,34+,36+/m1/s1