3-[2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C32H37F3N4O6 — CID 175384617

IUPAC3-[2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)(c2ccc3[nH]c([C@@H](NC(=O)OCc4ccccc4)C4CCC(F)(F)CC4)nc3c2F)C1
InChIInChI=1S/C32H37F3N4O6/c1-30(2,3)45-29(43)39-16-15-31(18-39,27(40)41)21-9-10-22-25(23(21)33)37-26(36-22)24(20-11-13-32(34,35)14-12-20)38-28(42)44-17-19-7-5-4-6-8-19/h4-10,20,24H,11-18H2,1-3H3,(H,36,37)(H,38,42)(H,40,41)/t24-,31?/m0/s1
InChIKeyDXMYTZXBTYGBRR-ACXKHFGCSA-N
MW630.66 g/mol
LogP6.46
Rot. Bonds7

About 3-[2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

3-[2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 175384617) has the molecular formula C32H37F3N4O6 and a molecular weight of 630.66 g/mol. Its IUPAC name is 3-[2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID175384617
Molecular FormulaC32H37F3N4O6
Molecular Weight630.66 g/mol
Exact Mass630.27
IUPAC Name3-[2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)(c2ccc3[nH]c([C@@H](NC(=O)OCc4ccccc4)C4CCC(F)(F)CC4)nc3c2F)C1
InChIInChI=1S/C32H37F3N4O6/c1-30(2,3)45-29(43)39-16-15-31(18-39,27(40)41)21-9-10-22-25(23(21)33)37-26(36-22)24(20-11-13-32(34,35)14-12-20)38-28(42)44-17-19-7-5-4-6-8-19/h4-10,20,24H,11-18H2,1-3H3,(H,36,37)(H,38,42)(H,40,41)/t24-,31?/m0/s1
InChIKeyDXMYTZXBTYGBRR-ACXKHFGCSA-N
XLogP6.46
TPSA133.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.66
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

benzyl N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[3,4,4-trifluoro-1-[(2-fluoro-2-methylpropyl)amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]carbamate
CID 175384745
tert-butyl 4-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 154652435
3-(dimethylcarbamoyl)-4-[4-fluoro-2-[(4-methylcyclohexyl)-(phenylmethoxycarbonylamino)methyl]-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylic acid
CID 155315307
tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 73084885
(2S)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxycarbonylamino)acetic acid
CID 93077885
methyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate
CID 59450007
tert-butyl 2-[6-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b][1,2,4]triazin-3-yl]-4-(difluoromethyl)-4-hydroxypiperidine-1-carboxylate
CID 166454831
5-[4-fluoro-2-[(4-methylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazol-5-yl]-2-methylpyrimidine-4-carboxylic acid
CID 155315465
ethyl 1-[6-chloro-2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluorocyclohexane-1-carboxylate
CID 170550928
tert-butyl N-[[5-[cyano(pyridin-4-yl)methyl]-4-fluoro-1H-benzimidazol-2-yl]-cyclooctylmethyl]carbamate
CID 142620669
ethyl 1-[2-[2,2-dicyclopropyl-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazo[4,5-b]pyridin-5-yl]-4,4-difluorocyclohexane-1-carboxylate
CID 163289600
tert-butyl (3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 175984767

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-[2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 175384617) is 3-[2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-[2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-[2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCC(C(=O)O)(c2ccc3[nH]c([C@@H](NC(=O)OCc4ccccc4)C4CCC(F)(F)CC4)nc3c2F)C1.
What is the InChIKey of 3-[2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DXMYTZXBTYGBRR-ACXKHFGCSA-N. The full InChI is InChI=1S/C32H37F3N4O6/c1-30(2,3)45-29(43)39-16-15-31(18-39,27(40)41)21-9-10-22-25(23(21)33)37-26(36-22)24(20-11-13-32(34,35)14-12-20)38-28(42)44-17-19-7-5-4-6-8-19/h4-10,20,24H,11-18H2,1-3H3,(H,36,37)(H,38,42)(H,40,41)/t24-,31?/m0/s1.
What are the key properties of 3-[2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
3-[2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 630.66 g/mol, XLogP of 6.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 175384617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).