(2S)-1-[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[2-[2-[ethanoyl(methyl)amino]ethanoylamino]ethanoylamino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]pentanoyl]amino]-3-methyl-pentanoyl]amino]pentanoyl]-N-ethyl-pyrrolidine-2-carboxamide

Systemtic Name: (2S)-1-[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[2-[2-[ethanoyl(methyl)amino]ethanoylamino]ethanoylamino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]pentanoyl]amino]-3-methyl-pentanoyl]amino]pentanoyl]-N-ethyl-pyrrolidine-2-carboxamide Openeye Name: (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-thiazol-4-yl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]-N-ethyl-pyrrolidine-2-carboxamide CAS Name: (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-1-oxo-3-(4-thiazolyl)propyl]amino]-4-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxobutyl]amino]-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-N-ethyl-2-pyrrolidinecarboxamide IUPAC Name: (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide Traditional Name: (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-thiazol-4-yl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]-N-ethyl-pyrrolidine-2-carboxamide Formula: C47H80N14O11S MolecularWeight: 1049.2903

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C(=O)NC(C(C)CC)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC)NC(=O)C(C(C)O)NC(=O)C(CC(C)C)NC(=O)C(CC2=CSC=N2)NC(=O)CNC(=O)CN(C)C(=O)C

Isomeric SMILES

CCC[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC2=CSC=N2)NC(=O)CNC(=O)CN(C)C(=O)C

InChI

InChI=1S/C47H80N14O11S/c1-10-15-31(40(66)58-38(27(6)11-2)44(70)56-32(16-13-18-51-47(48)49)46(72)61-19-14-17-35(61)43(69)50-12-3)55-45(71)39(28(7)62)59-42(68)33(20-26(4)5)57-41(67)34(21-30-24-73-25-53-30)54-36(64)22-52-37(65)23-60(9)29(8)63/h24-28,31-35,38-39,62H,10-23H2,1-9H3,(H,50,69)(H,52,65)(H,54,64)(H,55,71)(H,56,70)(H,57,67)(H,58,66)(H,59,68)(H4,48,49,51)/t27-,28+,31-,32-,33+,34-,35-,38-,39-/m0/s1