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

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-azanyl-3-oxidanyl-propanoyl]amino]-4-methylsulfanyl-butanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-oxidanyl-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-methyl-butanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-4-methylsulfanyl-butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxy-1-oxopropyl]amino]-4-(methylthio)-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxobutyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-methylbutanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-4-(methylthio)butanoyl]prolyl]prolyl]prolyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butyric acid Formula: C40H68N12O12S MolecularWeight: 941.10612

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(C(C)O)NC(=O)CNC(=O)C1CCCN1C(=O)C2CCCN2C(=O)C3CCCN3C(=O)C(CCSC)NC(=O)C(CO)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)[C@@H]3CCCN3C(=O)[C@H](CCSC)NC(=O)[C@H](CO)N)O

InChI

InChI=1S/C40H68N12O12S/c1-21(2)30(39(63)64)49-33(57)24(9-5-14-44-40(42)43)46-35(59)31(22(3)54)48-29(55)19-45-34(58)26-10-6-15-50(26)37(61)28-12-8-17-52(28)38(62)27-11-7-16-51(27)36(60)25(13-18-65-4)47-32(56)23(41)20-53/h21-28,30-31,53-54H,5-20,41H2,1-4H3,(H,45,58)(H,46,59)(H,47,56)(H,48,55)(H,49,57)(H,63,64)(H4,42,43,44)/t22-,23+,24+,25+,26+,27+,28+,30+,31+/m1/s1