(2R)-2-[[(2S)-1-[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethanoylamino]-4-methylsulfanyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-sulfanyl-propanoic acid

Systemtic Name: (2R)-2-[[(2S)-1-[(2S)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]ethanoylamino]-4-methylsulfanyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-sulfanyl-propanoic acid Openeye Name: (2R)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylsulfanyl-butanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanyl-propanoic acid CAS Name: (2R)-2-[[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-1-oxoethyl]amino]-4-(methylthio)-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-mercaptopropanoic acid IUPAC Name: (2R)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid Traditional Name: (2R)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-(methylthio)butanoyl]prolyl]amino]-3-mercapto-propionic acid Formula: C34H55N11O13S3 MolecularWeight: 922.0614

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(C(=O)NC(CO)C(=O)NC(CC1=CN=CN1)C(=O)NCC(=O)NC(CCSC)C(=O)N2CCCC2C(=O)NC(CS)C(=O)O)NC(=O)C(CO)NC(=O)C(CS)N)O

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)N)O

InChI

InChI=1S/C34H55N11O13S3/c1-16(48)26(44-30(53)22(12-47)41-27(50)18(35)13-59)32(55)42-21(11-46)29(52)40-20(8-17-9-36-15-38-17)28(51)37-10-25(49)39-19(5-7-61-2)33(56)45-6-3-4-24(45)31(54)43-23(14-60)34(57)58/h9,15-16,18-24,26,46-48,59-60H,3-8,10-14,35H2,1-2H3,(H,36,38)(H,37,51)(H,39,49)(H,40,52)(H,41,50)(H,42,55)(H,43,54)(H,44,53)(H,57,58)/t16-,18+,19+,20+,21+,22+,23+,24+,26+/m1/s1