benzyl (2R)-2-[2-[4-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-3H-pyrrol-5-yl]pyrrolidine-1-carboxylate

C40H49N5O4 — CID 58449799

IUPACbenzyl (2R)-2-[2-[4-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-3H-pyrrol-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1c1ncc(C2CCC(c3ccc(C4=NC([C@H]5CCCN5C(=O)OCc5ccccc5)=CC4)cc3)CC2)[nH]1
InChIInChI=1S/C40H49N5O4/c1-40(2,3)49-39(47)45-24-8-12-36(45)37-41-25-34(43-37)31-19-15-29(16-20-31)28-13-17-30(18-14-28)32-21-22-33(42-32)35-11-7-23-44(35)38(46)48-26-27-9-5-4-6-10-27/h4-6,9-10,13-14,17-18,22,25,29,31,35-36H,7-8,11-12,15-16,19-21,23-24,26H2,1-3H3,(H,41,43)/t29?,31?,35-,36-/m1/s1
InChIKeyHKNKDYDJKIUJPA-YBWMXXCRSA-N
MW663.86 g/mol
LogP8.80
Rot. Bonds7

About benzyl (2R)-2-[2-[4-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-3H-pyrrol-5-yl]pyrrolidine-1-carboxylate

benzyl (2R)-2-[2-[4-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-3H-pyrrol-5-yl]pyrrolidine-1-carboxylate (PubChem CID 58449799) has the molecular formula C40H49N5O4 and a molecular weight of 663.86 g/mol. Its IUPAC name is benzyl (2R)-2-[2-[4-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-3H-pyrrol-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[2-[4-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-3H-pyrrol-5-yl]pyrrolidine-1-carboxylate
PubChem CID58449799
Molecular FormulaC40H49N5O4
Molecular Weight663.86 g/mol
Exact Mass663.38
IUPAC Namebenzyl (2R)-2-[2-[4-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-3H-pyrrol-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1c1ncc(C2CCC(c3ccc(C4=NC([C@H]5CCCN5C(=O)OCc5ccccc5)=CC4)cc3)CC2)[nH]1
InChIInChI=1S/C40H49N5O4/c1-40(2,3)49-39(47)45-24-8-12-36(45)37-41-25-34(43-37)31-19-15-29(16-20-31)28-13-17-30(18-14-28)32-21-22-33(42-32)35-11-7-23-44(35)38(46)48-26-27-9-5-4-6-10-27/h4-6,9-10,13-14,17-18,22,25,29,31,35-36H,7-8,11-12,15-16,19-21,23-24,26H2,1-3H3,(H,41,43)/t29?,31?,35-,36-/m1/s1
InChIKeyHKNKDYDJKIUJPA-YBWMXXCRSA-N
XLogP8.80
TPSA100.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.86
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl (2R)-2-[2-[4-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-3H-pyrrol-5-yl]pyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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(2S)-2-[5-[4-[2-tert-butyl-4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
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tert-butyl (2S)-2-[5-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]quinolin-6-yl]-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
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CID 66749014
benzyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate;tert-butyl (2S)-2-(5-oxo-4H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carboxylate
CID 157216684

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[2-[4-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-3H-pyrrol-5-yl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[2-[4-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-3H-pyrrol-5-yl]pyrrolidine-1-carboxylate (CID 58449799) is benzyl (2R)-2-[2-[4-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-3H-pyrrol-5-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[2-[4-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-3H-pyrrol-5-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[2-[4-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-3H-pyrrol-5-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1c1ncc(C2CCC(c3ccc(C4=NC([C@H]5CCCN5C(=O)OCc5ccccc5)=CC4)cc3)CC2)[nH]1.
What is the InChIKey of benzyl (2R)-2-[2-[4-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-3H-pyrrol-5-yl]pyrrolidine-1-carboxylate?
The InChIKey is HKNKDYDJKIUJPA-YBWMXXCRSA-N. The full InChI is InChI=1S/C40H49N5O4/c1-40(2,3)49-39(47)45-24-8-12-36(45)37-41-25-34(43-37)31-19-15-29(16-20-31)28-13-17-30(18-14-28)32-21-22-33(42-32)35-11-7-23-44(35)38(46)48-26-27-9-5-4-6-10-27/h4-6,9-10,13-14,17-18,22,25,29,31,35-36H,7-8,11-12,15-16,19-21,23-24,26H2,1-3H3,(H,41,43)/t29?,31?,35-,36-/m1/s1.
What are the key properties of benzyl (2R)-2-[2-[4-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-3H-pyrrol-5-yl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-[2-[4-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-3H-pyrrol-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 663.86 g/mol, XLogP of 8.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[2-[4-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-3H-pyrrol-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58449799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).