(2R,4R,5S)-4-(cycloheptylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid

C23H35N3O3 — CID 133132422

IUPAC(2R,4R,5S)-4-(cycloheptylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@]1(C(=O)O)C[C@@H](C(=O)NC2CCCCCC2)[C@@H](c2cccnc2)N1C
InChIInChI=1S/C23H35N3O3/c1-16(2)13-23(22(28)29)14-19(20(26(23)3)17-9-8-12-24-15-17)21(27)25-18-10-6-4-5-7-11-18/h8-9,12,15-16,18-20H,4-7,10-11,13-14H2,1-3H3,(H,25,27)(H,28,29)/t19-,20-,23-/m1/s1
InChIKeyRIDLVEUUHVKIFJ-TXTKFYIRSA-N
MW401.55 g/mol
LogP3.78
Rot. Bonds6

About (2R,4R,5S)-4-(cycloheptylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid

(2R,4R,5S)-4-(cycloheptylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid (PubChem CID 133132422) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is (2R,4R,5S)-4-(cycloheptylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R,5S)-4-(cycloheptylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
PubChem CID133132422
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC Name(2R,4R,5S)-4-(cycloheptylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@]1(C(=O)O)C[C@@H](C(=O)NC2CCCCCC2)[C@@H](c2cccnc2)N1C
InChIInChI=1S/C23H35N3O3/c1-16(2)13-23(22(28)29)14-19(20(26(23)3)17-9-8-12-24-15-17)21(27)25-18-10-6-4-5-7-11-18/h8-9,12,15-16,18-20H,4-7,10-11,13-14H2,1-3H3,(H,25,27)(H,28,29)/t19-,20-,23-/m1/s1
InChIKeyRIDLVEUUHVKIFJ-TXTKFYIRSA-N
XLogP3.78
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4R,5S)-4-(4-hydroxypiperidine-1-carbonyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
CID 133114121
(2R,4R,5S)-4-[4-(hydroxymethyl)piperidine-1-carbonyl]-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
CID 133120103
(2S,4S,5R)-4-(4-ethylpiperazine-1-carbonyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
CID 56744434
(2R,4R,5S)-4-(cyclopropylcarbamoyl)-2-ethyl-5-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid
CID 133122497
(2S,3S)-1-methyl-5-oxo-N-(5-oxo-1-phenylpyrrolidin-3-yl)-2-pyridin-3-ylpyrrolidine-3-carboxamide
CID 136584260
N-cycloheptyl-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propanamide
CID 95121735
(2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 110348870
2-[(1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carbonyl)amino]propanoic acid
CID 119348829
(2R,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 671219
3-(cyclohexylamino)-3-oxo-2-pyridin-3-ylpropanoic acid
CID 91593351
(2R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid;(3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 160516256
(2R)-4-methyl-2-[[[(1S,3S)-3-pyridin-3-ylcyclohexyl]amino]methyl]pentanoic acid
CID 129469330

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S)-4-(cycloheptylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R,5S)-4-(cycloheptylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid (CID 133132422) is (2R,4R,5S)-4-(cycloheptylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R,5S)-4-(cycloheptylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R,5S)-4-(cycloheptylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid is CC(C)C[C@]1(C(=O)O)C[C@@H](C(=O)NC2CCCCCC2)[C@@H](c2cccnc2)N1C.
What is the InChIKey of (2R,4R,5S)-4-(cycloheptylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid?
The InChIKey is RIDLVEUUHVKIFJ-TXTKFYIRSA-N. The full InChI is InChI=1S/C23H35N3O3/c1-16(2)13-23(22(28)29)14-19(20(26(23)3)17-9-8-12-24-15-17)21(27)25-18-10-6-4-5-7-11-18/h8-9,12,15-16,18-20H,4-7,10-11,13-14H2,1-3H3,(H,25,27)(H,28,29)/t19-,20-,23-/m1/s1.
What are the key properties of (2R,4R,5S)-4-(cycloheptylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid?
(2R,4R,5S)-4-(cycloheptylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid has a molecular weight of 401.55 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S)-4-(cycloheptylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 133132422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).