[(1R,2S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(carboxyamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamic acid

C42H50N8O6 — CID 69073126

IUPAC[(1R,2S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(carboxyamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamic acid
SMILESO=C(O)N[C@@H]1CCCC[C@@H]1C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H]5CCCC[C@H]5NC(=O)O)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C42H50N8O6/c51-39(29-7-1-3-9-31(29)47-41(53)54)49-21-5-11-35(49)37-43-23-33(45-37)27-17-13-25(14-18-27)26-15-19-28(20-16-26)34-24-44-38(46-34)36-12-6-22-50(36)40(52)30-8-2-4-10-32(30)48-42(55)56/h13-20,23-24,29-32,35-36,47-48H,1-12,21-22H2,(H,43,45)(H,44,46)(H,53,54)(H,55,56)/t29-,30-,31+,32+,35-,36-/m0/s1
InChIKeyNJHKBFRRRRVEOL-XRXPIRDSSA-N
MW762.91 g/mol
LogP7.11
Rot. Bonds9

About [(1R,2S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(carboxyamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamic acid

[(1R,2S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(carboxyamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamic acid (PubChem CID 69073126) has the molecular formula C42H50N8O6 and a molecular weight of 762.91 g/mol. Its IUPAC name is [(1R,2S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(carboxyamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1R,2S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(carboxyamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamic acid
PubChem CID69073126
Molecular FormulaC42H50N8O6
Molecular Weight762.91 g/mol
Exact Mass762.39
IUPAC Name[(1R,2S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(carboxyamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamic acid
SMILESO=C(O)N[C@@H]1CCCC[C@@H]1C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H]5CCCC[C@H]5NC(=O)O)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C42H50N8O6/c51-39(29-7-1-3-9-31(29)47-41(53)54)49-21-5-11-35(49)37-43-23-33(45-37)27-17-13-25(14-18-27)26-15-19-28(20-16-26)34-24-44-38(46-34)36-12-6-22-50(36)40(52)30-8-2-4-10-32(30)48-42(55)56/h13-20,23-24,29-32,35-36,47-48H,1-12,21-22H2,(H,43,45)(H,44,46)(H,53,54)(H,55,56)/t29-,30-,31+,32+,35-,36-/m0/s1
InChIKeyNJHKBFRRRRVEOL-XRXPIRDSSA-N
XLogP7.11
TPSA196.64 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.91
LogP ≤ 57.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze [(1R,2S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(carboxyamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamic acid with MolForge

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Related Compounds

[(1S,2S)-2-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamic acid
CID 68605490
methyl N-[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 59372514
[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(methoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] N-methylcarbamate
CID 123828207
2-[5-[4-(4-bromophenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 67414908
[2-[(2S)-2-[5-[4-[4-[2-[(2R)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 90122067
cyclopropyl-[2-[5-(4-methylphenyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone
CID 163365317
1-[2-[5-(4-methylphenyl)-1H-imidazol-2-yl]piperidin-1-yl]ethanone
CID 162721818
methyl N-[(1R,2R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-carbamoyloxy-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate
CID 67465152
methyl N-[(1S,2S)-2-[(2S)-2-[5-[4-[2-[2-[(2S)-1-[(1S,2S)-2-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate
CID 70649528
[(2S)-4-[2-[5-[4-[4-[2-[1-[(3S)-3-(carboxyamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamic acid
CID 69074560
2-cyclohexyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-cyclohexyl-2-hydroxyacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-hydroxyethanone
CID 143630344
methyl N-[(1S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1R,3S)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate
CID 71249783

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(carboxyamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamic acid?
The IUPAC name of [(1R,2S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(carboxyamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamic acid (CID 69073126) is [(1R,2S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(carboxyamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamic acid.
What is the SMILES notation for [(1R,2S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(carboxyamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamic acid?
The canonical SMILES for [(1R,2S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(carboxyamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamic acid is O=C(O)N[C@@H]1CCCC[C@@H]1C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H]5CCCC[C@H]5NC(=O)O)[nH]4)cc3)cc2)[nH]1.
What is the InChIKey of [(1R,2S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(carboxyamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamic acid?
The InChIKey is NJHKBFRRRRVEOL-XRXPIRDSSA-N. The full InChI is InChI=1S/C42H50N8O6/c51-39(29-7-1-3-9-31(29)47-41(53)54)49-21-5-11-35(49)37-43-23-33(45-37)27-17-13-25(14-18-27)26-15-19-28(20-16-26)34-24-44-38(46-34)36-12-6-22-50(36)40(52)30-8-2-4-10-32(30)48-42(55)56/h13-20,23-24,29-32,35-36,47-48H,1-12,21-22H2,(H,43,45)(H,44,46)(H,53,54)(H,55,56)/t29-,30-,31+,32+,35-,36-/m0/s1.
What are the key properties of [(1R,2S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(carboxyamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamic acid?
[(1R,2S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(carboxyamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamic acid has a molecular weight of 762.91 g/mol, XLogP of 7.11, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(1S,2R)-2-(carboxyamino)cyclohexanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclohexyl]carbamic acid is sourced from PubChem (CID 69073126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).