1-[4-(1-acetamidoethyl)-3-(dimethylcarbamoyl)-6,6-diphenylhexyl]cyclopentane-1-carboxylic acid

C31H42N2O4 — CID 70028090

IUPAC1-[4-(1-acetamidoethyl)-3-(dimethylcarbamoyl)-6,6-diphenylhexyl]cyclopentane-1-carboxylic acid
SMILESCC(=O)NC(C)C(CC(c1ccccc1)c1ccccc1)C(CCC1(C(=O)O)CCCC1)C(=O)N(C)C
InChIInChI=1S/C31H42N2O4/c1-22(32-23(2)34)27(21-28(24-13-7-5-8-14-24)25-15-9-6-10-16-25)26(29(35)33(3)4)17-20-31(30(36)37)18-11-12-19-31/h5-10,13-16,22,26-28H,11-12,17-21H2,1-4H3,(H,32,34)(H,36,37)
InChIKeyYRTTYTMMIIUJQG-UHFFFAOYSA-N
MW506.69 g/mol
LogP5.48
Rot. Bonds12

About 1-[4-(1-acetamidoethyl)-3-(dimethylcarbamoyl)-6,6-diphenylhexyl]cyclopentane-1-carboxylic acid

1-[4-(1-acetamidoethyl)-3-(dimethylcarbamoyl)-6,6-diphenylhexyl]cyclopentane-1-carboxylic acid (PubChem CID 70028090) has the molecular formula C31H42N2O4 and a molecular weight of 506.69 g/mol. Its IUPAC name is 1-[4-(1-acetamidoethyl)-3-(dimethylcarbamoyl)-6,6-diphenylhexyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(1-acetamidoethyl)-3-(dimethylcarbamoyl)-6,6-diphenylhexyl]cyclopentane-1-carboxylic acid
PubChem CID70028090
Molecular FormulaC31H42N2O4
Molecular Weight506.69 g/mol
Exact Mass506.31
IUPAC Name1-[4-(1-acetamidoethyl)-3-(dimethylcarbamoyl)-6,6-diphenylhexyl]cyclopentane-1-carboxylic acid
SMILESCC(=O)NC(C)C(CC(c1ccccc1)c1ccccc1)C(CCC1(C(=O)O)CCCC1)C(=O)N(C)C
InChIInChI=1S/C31H42N2O4/c1-22(32-23(2)34)27(21-28(24-13-7-5-8-14-24)25-15-9-6-10-16-25)26(29(35)33(3)4)17-20-31(30(36)37)18-11-12-19-31/h5-10,13-16,22,26-28H,11-12,17-21H2,1-4H3,(H,32,34)(H,36,37)
InChIKeyYRTTYTMMIIUJQG-UHFFFAOYSA-N
XLogP5.48
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzhydryl 1-[5-acetamido-3-(1H-imidazol-2-yl)-4-methylhexyl]cyclopentane-1-carboxylate
CID 139919209
1-[5-acetamido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylhexyl]cyclopentane-1-carboxylic acid
CID 70027224
1-(2-pyridin-2-ylethyl)cyclopentane-1-carboxylic acid
CID 79424921
1-(aminomethyl)-N-(1-phenylethyl)cyclopentane-1-carboxamide
CID 55037856
1-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 60662211
1-(3-aminobutyl)cyclohexane-1-carboxylic acid
CID 174943817
1-amino-N-(4-phenylbutan-2-yl)cyclopentane-1-carboxamide
CID 61251912
1-[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 60934441
1-[6-[2-[6-(1-acetylcyclopropyl)hexyl]phenyl]hexyl]cyclopropane-1-carboxylic acid
CID 164595174
N,N-dimethyl-2,2-diphenylacetamide
CID 19693860
3-ethyl-N-(1-phenylethyl)piperidine-3-carboxamide
CID 63132202
N,N-dimethyl-2-(methylamino)-3-phenylbutanamide
CID 16748884

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-acetamidoethyl)-3-(dimethylcarbamoyl)-6,6-diphenylhexyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[4-(1-acetamidoethyl)-3-(dimethylcarbamoyl)-6,6-diphenylhexyl]cyclopentane-1-carboxylic acid (CID 70028090) is 1-[4-(1-acetamidoethyl)-3-(dimethylcarbamoyl)-6,6-diphenylhexyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(1-acetamidoethyl)-3-(dimethylcarbamoyl)-6,6-diphenylhexyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[4-(1-acetamidoethyl)-3-(dimethylcarbamoyl)-6,6-diphenylhexyl]cyclopentane-1-carboxylic acid is CC(=O)NC(C)C(CC(c1ccccc1)c1ccccc1)C(CCC1(C(=O)O)CCCC1)C(=O)N(C)C.
What is the InChIKey of 1-[4-(1-acetamidoethyl)-3-(dimethylcarbamoyl)-6,6-diphenylhexyl]cyclopentane-1-carboxylic acid?
The InChIKey is YRTTYTMMIIUJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O4/c1-22(32-23(2)34)27(21-28(24-13-7-5-8-14-24)25-15-9-6-10-16-25)26(29(35)33(3)4)17-20-31(30(36)37)18-11-12-19-31/h5-10,13-16,22,26-28H,11-12,17-21H2,1-4H3,(H,32,34)(H,36,37).
What are the key properties of 1-[4-(1-acetamidoethyl)-3-(dimethylcarbamoyl)-6,6-diphenylhexyl]cyclopentane-1-carboxylic acid?
1-[4-(1-acetamidoethyl)-3-(dimethylcarbamoyl)-6,6-diphenylhexyl]cyclopentane-1-carboxylic acid has a molecular weight of 506.69 g/mol, XLogP of 5.48, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-acetamidoethyl)-3-(dimethylcarbamoyl)-6,6-diphenylhexyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 70028090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).