(2S)-1-[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[2-[2-[ethanoyl(methyl)amino]ethanoylamino]ethanoyl-methyl-amino]-3-phenyl-propanoyl]amino]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-[[(2S)-2-[2-[2-[ethanoyl(methyl)amino]ethanoylamino]ethanoyl-methyl-amino]-3-phenyl-propanoyl]amino]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-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]-methyl-amino]-3-phenyl-propanoyl]amino]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-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]-1-oxoethyl]amino]-1-oxoethyl]-methylamino]-1-oxo-3-phenylpropyl]amino]-1-oxopropyl]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-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]-methylamino]-3-phenylpropanoyl]amino]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-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]-methyl-amino]-3-phenyl-propanoyl]amino]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: C54H90N14O12 MolecularWeight: 1127.379

Click to see the large picture

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(C)NC(=O)C(CC2=CC=CC=C2)N(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](C)NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)CNC(=O)CN(C)C(=O)C

InChI

InChI=1S/C54H90N14O12/c1-12-20-37(47(74)64-44(32(6)13-2)51(78)62-38(23-18-25-58-54(55)56)53(80)68-26-19-24-40(68)49(76)57-14-3)61-52(79)45(34(8)69)65-48(75)39(27-31(4)5)63-46(73)33(7)60-50(77)41(28-36-21-16-15-17-22-36)67(11)43(72)29-59-42(71)30-66(10)35(9)70/h15-17,21-22,31-34,37-41,44-45,69H,12-14,18-20,23-30H2,1-11H3,(H,57,76)(H,59,71)(H,60,77)(H,61,79)(H,62,78)(H,63,73)(H,64,74)(H,65,75)(H4,55,56,58)/t32-,33-,34+,37-,38-,39+,40-,41-,44-,45-/m0/s1