(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[2-[[(2S)-2-acetamido-3-(4-chlorophenyl)propanoyl]amino]ethanoylamino]-3-methyl-butanoyl]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)-2-[2-[[(2S)-2-acetamido-3-(4-chlorophenyl)propanoyl]amino]ethanoylamino]-3-methyl-butanoyl]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-[[2-[[(2S)-2-acetamido-3-(4-chlorophenyl)propanoyl]amino]acetyl]amino]-3-methyl-butanoyl]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-[[(2S)-2-acetamido-3-(4-chlorophenyl)-1-oxopropyl]amino]-1-oxoethyl]amino]-3-methyl-1-oxobutyl]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-[[(2S)-2-acetamido-3-(4-chlorophenyl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]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-[[(2S)-2-acetamido-3-(4-chlorophenyl)propanoyl]amino]acetyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]pentanoyl]amino]-3-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]-N-ethyl-pyrrolidine-2-carboxamide Formula: C52H86ClN13O11 MolecularWeight: 1104.77274

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

InChI

InChI=1S/C52H86ClN13O11/c1-11-16-35(45(71)64-42(30(8)12-2)49(75)61-36(17-14-23-57-52(54)55)51(77)66-24-15-18-39(66)47(73)56-13-3)60-50(76)43(31(9)67)65-46(72)37(25-28(4)5)62-48(74)41(29(6)7)63-40(69)27-58-44(70)38(59-32(10)68)26-33-19-21-34(53)22-20-33/h19-22,28-31,35-39,41-43,67H,11-18,23-27H2,1-10H3,(H,56,73)(H,58,70)(H,59,68)(H,60,76)(H,61,75)(H,62,74)(H,63,69)(H,64,71)(H,65,72)(H4,54,55,57)/t30-,31+,35-,36-,37+,38-,39-,41-,42-,43-/m0/s1