(3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

C24H30N2O2S — CID 95848779

IUPAC(3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCC(C)NC(=O)[C@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)[C@H]2C[C@H]2C)C1
InChIInChI=1S/C24H30N2O2S/c1-16(2)25-23(28)24(9-10-26(15-24)22(27)21-12-17(21)3)13-18-4-6-19(7-5-18)20-8-11-29-14-20/h4-8,11,14,16-17,21H,9-10,12-13,15H2,1-3H3,(H,25,28)/t17-,21+,24+/m1/s1
InChIKeyUZLDEVKNRCWRNR-GQOCTPOGSA-N
MW410.58 g/mol
LogP4.36
Rot. Bonds6

About (3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

(3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 95848779) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is (3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID95848779
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC Name(3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCC(C)NC(=O)[C@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)[C@H]2C[C@H]2C)C1
InChIInChI=1S/C24H30N2O2S/c1-16(2)25-23(28)24(9-10-26(15-24)22(27)21-12-17(21)3)13-18-4-6-19(7-5-18)20-8-11-29-14-20/h4-8,11,14,16-17,21H,9-10,12-13,15H2,1-3H3,(H,25,28)/t17-,21+,24+/m1/s1
InChIKeyUZLDEVKNRCWRNR-GQOCTPOGSA-N
XLogP4.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-propan-2-yl-1-[(2S)-spiro[2.3]hexane-2-carbonyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579734
(3R)-1-(2-methylpyrazole-3-carbonyl)-N-propan-2-yl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579957
(3S)-1-(2-methylpyrazole-3-carbonyl)-N-propan-2-yl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579956
N-propan-2-yl-1-(pyridin-4-ylmethyl)-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231605
1-[(1R,2R)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-4-[(4-pyridin-3-ylphenyl)methyl]piperidine-4-carboxamide
CID 124968901
4-[[4-(2-fluorophenyl)phenyl]methyl]-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 95805736
(3R)-1-(cyclobutanecarbonyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92605173
(3R)-N-methyl-1-propanoyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92584962
(3R)-1-(cyclopropanecarbonyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92605129
1-(bicyclo[4.1.0]heptane-7-carbonyl)-N,N-dimethyl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231587
(3S)-1-[(1S,2S)-2-methylcyclopropanecarbonyl]-N-propyl-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92587314
(3S)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-3-[(2-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92583434

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 95848779) is (3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is CC(C)NC(=O)[C@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)[C@H]2C[C@H]2C)C1.
What is the InChIKey of (3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is UZLDEVKNRCWRNR-GQOCTPOGSA-N. The full InChI is InChI=1S/C24H30N2O2S/c1-16(2)25-23(28)24(9-10-26(15-24)22(27)21-12-17(21)3)13-18-4-6-19(7-5-18)20-8-11-29-14-20/h4-8,11,14,16-17,21H,9-10,12-13,15H2,1-3H3,(H,25,28)/t17-,21+,24+/m1/s1.
What are the key properties of (3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?
(3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 410.58 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1S,2R)-2-methylcyclopropanecarbonyl]-N-propan-2-yl-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 95848779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).