3-(dimethylcarbamoyl)-4-[4-fluoro-2-[(4-methylcyclohexyl)-(phenylmethoxycarbonylamino)methyl]-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylic acid

C31H38FN5O5 — CID 155315307

IUPAC3-(dimethylcarbamoyl)-4-[4-fluoro-2-[(4-methylcyclohexyl)-(phenylmethoxycarbonylamino)methyl]-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylic acid
SMILESCC1CCC(C(NC(=O)OCc2ccccc2)c2nc3c(F)c(C4CN(C(=O)O)CC4C(=O)N(C)C)ccc3[nH]2)CC1
InChIInChI=1S/C31H38FN5O5/c1-18-9-11-20(12-10-18)26(35-30(39)42-17-19-7-5-4-6-8-19)28-33-24-14-13-21(25(32)27(24)34-28)22-15-37(31(40)41)16-23(22)29(38)36(2)3/h4-8,13-14,18,20,22-23,26H,9-12,15-17H2,1-3H3,(H,33,34)(H,35,39)(H,40,41)
InChIKeyUWANSCMSKSASNY-UHFFFAOYSA-N
MW579.67 g/mol
LogP5.28
Rot. Bonds7

About 3-(dimethylcarbamoyl)-4-[4-fluoro-2-[(4-methylcyclohexyl)-(phenylmethoxycarbonylamino)methyl]-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylic acid

3-(dimethylcarbamoyl)-4-[4-fluoro-2-[(4-methylcyclohexyl)-(phenylmethoxycarbonylamino)methyl]-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylic acid (PubChem CID 155315307) has the molecular formula C31H38FN5O5 and a molecular weight of 579.67 g/mol. Its IUPAC name is 3-(dimethylcarbamoyl)-4-[4-fluoro-2-[(4-methylcyclohexyl)-(phenylmethoxycarbonylamino)methyl]-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(dimethylcarbamoyl)-4-[4-fluoro-2-[(4-methylcyclohexyl)-(phenylmethoxycarbonylamino)methyl]-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylic acid
PubChem CID155315307
Molecular FormulaC31H38FN5O5
Molecular Weight579.67 g/mol
Exact Mass579.29
IUPAC Name3-(dimethylcarbamoyl)-4-[4-fluoro-2-[(4-methylcyclohexyl)-(phenylmethoxycarbonylamino)methyl]-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylic acid
SMILESCC1CCC(C(NC(=O)OCc2ccccc2)c2nc3c(F)c(C4CN(C(=O)O)CC4C(=O)N(C)C)ccc3[nH]2)CC1
InChIInChI=1S/C31H38FN5O5/c1-18-9-11-20(12-10-18)26(35-30(39)42-17-19-7-5-4-6-8-19)28-33-24-14-13-21(25(32)27(24)34-28)22-15-37(31(40)41)16-23(22)29(38)36(2)3/h4-8,13-14,18,20,22-23,26H,9-12,15-17H2,1-3H3,(H,33,34)(H,35,39)(H,40,41)
InChIKeyUWANSCMSKSASNY-UHFFFAOYSA-N
XLogP5.28
TPSA127.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.67
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-benzylpyrrolidin-3-yl]-(3,3-difluoroazetidin-1-yl)methanone
CID 162720284
ethyl 4-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-methylsulfonylpyrrolidine-3-carboxylate
CID 142620726
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
benzyl N-[(2S)-1-[[(1S)-1-(4-fluoro-1H-benzimidazol-2-yl)ethyl]amino]-4-[(2S)-2-methylpiperidin-1-yl]-1-oxopent-4-en-2-yl]carbamate;ethane;molecular hydrogen
CID 142558278
(3S,4R)-4-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylic acid
CID 91439797
(3S,4S)-4-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylic acid
CID 145450382
benzyl N-[[(1S)-3-methylcyclohexyl]-(2-methyl-1H-imidazol-5-yl)methyl]carbamate
CID 178159822
tert-butyl 3-[2-[[(3-ethyl-1,2-oxazole-4-carbonyl)amino]-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]morpholine-4-carboxylate
CID 142620873
2-(3,5-dimethylcyclohexyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 103686698
benzyl N-[(2S)-1-[(4-methylcyclohexyl)amino]-1-oxopropan-2-yl]carbamate
CID 18106493
benzyl N-(1,1-dicyclopropylpropan-2-yl)carbamate
CID 169081481
3-[4-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]phenoxy]pyrrolidine-1-carboxylic acid
CID 90301797

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylcarbamoyl)-4-[4-fluoro-2-[(4-methylcyclohexyl)-(phenylmethoxycarbonylamino)methyl]-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-(dimethylcarbamoyl)-4-[4-fluoro-2-[(4-methylcyclohexyl)-(phenylmethoxycarbonylamino)methyl]-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylic acid (CID 155315307) is 3-(dimethylcarbamoyl)-4-[4-fluoro-2-[(4-methylcyclohexyl)-(phenylmethoxycarbonylamino)methyl]-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-(dimethylcarbamoyl)-4-[4-fluoro-2-[(4-methylcyclohexyl)-(phenylmethoxycarbonylamino)methyl]-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-(dimethylcarbamoyl)-4-[4-fluoro-2-[(4-methylcyclohexyl)-(phenylmethoxycarbonylamino)methyl]-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylic acid is CC1CCC(C(NC(=O)OCc2ccccc2)c2nc3c(F)c(C4CN(C(=O)O)CC4C(=O)N(C)C)ccc3[nH]2)CC1.
What is the InChIKey of 3-(dimethylcarbamoyl)-4-[4-fluoro-2-[(4-methylcyclohexyl)-(phenylmethoxycarbonylamino)methyl]-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is UWANSCMSKSASNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN5O5/c1-18-9-11-20(12-10-18)26(35-30(39)42-17-19-7-5-4-6-8-19)28-33-24-14-13-21(25(32)27(24)34-28)22-15-37(31(40)41)16-23(22)29(38)36(2)3/h4-8,13-14,18,20,22-23,26H,9-12,15-17H2,1-3H3,(H,33,34)(H,35,39)(H,40,41).
What are the key properties of 3-(dimethylcarbamoyl)-4-[4-fluoro-2-[(4-methylcyclohexyl)-(phenylmethoxycarbonylamino)methyl]-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylic acid?
3-(dimethylcarbamoyl)-4-[4-fluoro-2-[(4-methylcyclohexyl)-(phenylmethoxycarbonylamino)methyl]-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 579.67 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylcarbamoyl)-4-[4-fluoro-2-[(4-methylcyclohexyl)-(phenylmethoxycarbonylamino)methyl]-1H-benzimidazol-5-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155315307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).