5-[[1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentyl]amino]-5-oxopentanoic acid

C29H38N2O3 — CID 118737702

IUPAC5-[[1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentyl]amino]-5-oxopentanoic acid
SMILESC[C@@H]1CCCN1CCc1ccc(-c2ccc(C3(NC(=O)CCCC(=O)O)CCCC3)cc2)cc1
InChIInChI=1S/C29H38N2O3/c1-22-6-5-20-31(22)21-17-23-9-11-24(12-10-23)25-13-15-26(16-14-25)29(18-2-3-19-29)30-27(32)7-4-8-28(33)34/h9-16,22H,2-8,17-21H2,1H3,(H,30,32)(H,33,34)/t22-/m1/s1
InChIKeyOIJOAYUCGZZKRF-JOCHJYFZSA-N
MW462.63 g/mol
LogP5.52
Rot. Bonds10

About 5-[[1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentyl]amino]-5-oxopentanoic acid

5-[[1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentyl]amino]-5-oxopentanoic acid (PubChem CID 118737702) has the molecular formula C29H38N2O3 and a molecular weight of 462.63 g/mol. Its IUPAC name is 5-[[1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentyl]amino]-5-oxopentanoic acid
PubChem CID118737702
Molecular FormulaC29H38N2O3
Molecular Weight462.63 g/mol
Exact Mass462.29
IUPAC Name5-[[1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentyl]amino]-5-oxopentanoic acid
SMILESC[C@@H]1CCCN1CCc1ccc(-c2ccc(C3(NC(=O)CCCC(=O)O)CCCC3)cc2)cc1
InChIInChI=1S/C29H38N2O3/c1-22-6-5-20-31(22)21-17-23-9-11-24(12-10-23)25-13-15-26(16-14-25)29(18-2-3-19-29)30-27(32)7-4-8-28(33)34/h9-16,22H,2-8,17-21H2,1H3,(H,30,32)(H,33,34)/t22-/m1/s1
InChIKeyOIJOAYUCGZZKRF-JOCHJYFZSA-N
XLogP5.52
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-[[1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentyl]amino]-5-oxopentanoate
CID 118737699
(4S)-4-acetamido-5-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 165139180
(4R)-4-acetamido-5-[(2S,4R)-4-fluoro-2-[[(S)-phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 169551258
N-(Triphenylmethyl)-L-glutamine
CID 7408404
2-((1-(((R)-1-benzylpyrrolidin-3-yl)carbamoyl)cyclopentyl)methyl)pentanoic acid
CID 11661034
L-Proline, 1-((4-fluorophenyl)methyl)-5-oxo-, compd. with N-(1-methylethyl)benzenemethanamine (1:1)
CID 3042467
(2S)-5-oxo-1-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 57393180
(2R)-5-oxo-1-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 57403617
5-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl)-5-oxopentanoic acid
CID 134789457
cis-(1S,3R)-3-(1,2-diphenylethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 164632015
(4R)-4-[[3-(3-aminopyrrolidin-1-yl)-5-phenylpentyl]amino]-5-oxo-5-[[4-(trifluoromethyl)phenyl]methylamino]pentanoic acid
CID 155708648
4-Acetamido-5-[4-fluoro-2-[[phenyl-(4-propan-2-ylphenyl)methyl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 165139909

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentyl]amino]-5-oxopentanoic acid (CID 118737702) is 5-[[1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentyl]amino]-5-oxopentanoic acid is C[C@@H]1CCCN1CCc1ccc(-c2ccc(C3(NC(=O)CCCC(=O)O)CCCC3)cc2)cc1.
What is the InChIKey of 5-[[1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentyl]amino]-5-oxopentanoic acid?
The InChIKey is OIJOAYUCGZZKRF-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H38N2O3/c1-22-6-5-20-31(22)21-17-23-9-11-24(12-10-23)25-13-15-26(16-14-25)29(18-2-3-19-29)30-27(32)7-4-8-28(33)34/h9-16,22H,2-8,17-21H2,1H3,(H,30,32)(H,33,34)/t22-/m1/s1.
What are the key properties of 5-[[1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentyl]amino]-5-oxopentanoic acid?
5-[[1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentyl]amino]-5-oxopentanoic acid has a molecular weight of 462.63 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]cyclopentyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 118737702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).