(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-pyridin-3-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-pyridin-3-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-(3-pyridyl)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-(3-pyridinyl)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-pyridin-3-ylpropanoyl]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-(3-pyridyl)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: C49H82N14O11 MolecularWeight: 1043.26258

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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=CN=CC=C2)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=CN=CC=C2)NC(=O)CNC(=O)CN(C)C(=O)C

InChI

InChI=1S/C49H82N14O11/c1-10-16-33(42(68)60-40(29(6)11-2)46(72)58-34(18-14-21-54-49(50)51)48(74)63-22-15-19-37(63)45(71)53-12-3)57-47(73)41(30(7)64)61-44(70)35(23-28(4)5)59-43(69)36(24-32-17-13-20-52-25-32)56-38(66)26-55-39(67)27-62(9)31(8)65/h13,17,20,25,28-30,33-37,40-41,64H,10-12,14-16,18-19,21-24,26-27H2,1-9H3,(H,53,71)(H,55,67)(H,56,66)(H,57,73)(H,58,72)(H,59,69)(H,60,68)(H,61,70)(H4,50,51,54)/t29-,30+,33-,34-,35+,36-,37-,40-,41-/m0/s1