(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-6-azanyl-2-[ethanoyl-[2-[2-[ethanoyl(methyl)amino]ethanoylamino]ethanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]-N-ethyl-pyrrolidine-2-carboxamide

Systemtic Name: (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-6-azanyl-2-[ethanoyl-[2-[2-[ethanoyl(methyl)amino]ethanoylamino]ethanoyl]amino]hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-oxidanyl-butanoyl]amino]pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]-N-ethyl-pyrrolidine-2-carboxamide Openeye Name: (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[acetyl-[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-6-amino-hexanoyl]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-[acetyl-[2-[[2-[acetyl(methyl)amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-6-amino-1-oxohexyl]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-[acetyl-[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-6-aminohexanoyl]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-[acetyl-[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-6-amino-hexanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]-N-ethyl-pyrrolidine-2-carboxamide Formula: C49H88N14O12 MolecularWeight: 1065.30962

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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(CCCCN)N(C(=O)C)C(=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](CCCCN)N(C(=O)C)C(=O)CNC(=O)CN(C)C(=O)C

InChI

InChI=1S/C49H88N14O12/c1-11-18-33(42(69)59-40(29(6)12-2)46(73)57-34(19-16-23-54-49(51)52)48(75)62-24-17-21-36(62)44(71)53-13-3)56-47(74)41(30(7)64)60-43(70)35(25-28(4)5)58-45(72)37(20-14-15-22-50)63(32(9)66)39(68)26-55-38(67)27-61(10)31(8)65/h28-30,33-37,40-41,64H,11-27,50H2,1-10H3,(H,53,71)(H,55,67)(H,56,74)(H,57,73)(H,58,72)(H,59,69)(H,60,70)(H4,51,52,54)/t29-,30+,33-,34-,35+,36-,37-,40-,41-/m0/s1