(2S,3R)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[2-(methylamino)ethanoylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoic acid

Systemtic Name: (2S,3R)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[2-(methylamino)ethanoylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-3-oxidanyl-butanoic acid Openeye Name: (2S,3R)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-guanidino-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanyl-propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-butanoic acid CAS Name: (2S,3R)-2-[[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)-1-oxoethyl]amino]-1-oxopentyl]amino]-3-methyl-1-oxobutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-hydroxybutanoic acid IUPAC Name: (2S,3R)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid Traditional Name: (2S,3R)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-guanidino-2-(sarcosylamino)pentanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-mercapto-propanoyl]prolyl]amino]-3-hydroxy-butyric acid Formula: C47H74N14O12S MolecularWeight: 1059.24206

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)NC(CS)C(=O)N2CCCC2C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(C(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)CNC

Isomeric SMILES

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

InChI

InChI=1S/C47H74N14O12S/c1-7-25(4)37(44(70)56-32(19-28-20-51-23-53-28)40(66)57-33(22-74)45(71)61-17-9-11-34(61)42(68)60-38(26(5)62)46(72)73)59-41(67)31(18-27-12-14-29(63)15-13-27)55-43(69)36(24(2)3)58-39(65)30(54-35(64)21-50-6)10-8-16-52-47(48)49/h12-15,20,23-26,30-34,36-38,50,62-63,74H,7-11,16-19,21-22H2,1-6H3,(H,51,53)(H,54,64)(H,55,69)(H,56,70)(H,57,66)(H,58,65)(H,59,67)(H,60,68)(H,72,73)(H4,48,49,52)/t25-,26+,30-,31-,32-,33-,34-,36-,37-,38-/m0/s1