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

Systemtic Name: (2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]-3-oxidanyl-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanyl-propanoic acid Openeye Name: (2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanyl-propanoic acid CAS Name: (2R)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-3-methyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-mercaptopropanoic acid IUPAC Name: (2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid Traditional Name: (2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]-3-hydroxy-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]prolyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-mercapto-propionic acid Formula: C41H70N14O12S2 MolecularWeight: 1015.2111

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(CC2=CN=CN2)C(=O)NC(CS)C(=O)O)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(C(C)O)NC(=O)C(CS)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CS)N)O

InChI

InChI=1S/C41H70N14O12S2/c1-19(2)12-25(49-36(62)27(15-56)51-33(59)24(8-6-10-46-41(43)44)48-38(64)31(21(5)57)54-32(58)23(42)16-68)35(61)53-30(20(3)4)39(65)55-11-7-9-29(55)37(63)50-26(13-22-14-45-18-47-22)34(60)52-28(17-69)40(66)67/h14,18-21,23-31,56-57,68-69H,6-13,15-17,42H2,1-5H3,(H,45,47)(H,48,64)(H,49,62)(H,50,63)(H,51,59)(H,52,60)(H,53,61)(H,54,58)(H,66,67)(H4,43,44,46)/t21-,23+,24+,25+,26+,27+,28+,29+,30+,31+/m1/s1