(3S,4R)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(3-methoxybenzoyl)pyrrolidine-3-carboxamide

C25H30N2O5 — CID 93152392

IUPAC(3S,4R)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(3-methoxybenzoyl)pyrrolidine-3-carboxamide
SMILESCOc1cccc(C(=O)N2C[C@@H](C(=O)NCC3CC3)[C@H](c3cccc(OC)c3OC)C2)c1
InChIInChI=1S/C25H30N2O5/c1-30-18-7-4-6-17(12-18)25(29)27-14-20(19-8-5-9-22(31-2)23(19)32-3)21(15-27)24(28)26-13-16-10-11-16/h4-9,12,16,20-21H,10-11,13-15H2,1-3H3,(H,26,28)/t20-,21+/m0/s1
InChIKeyWUQKVMCJVAZKKH-LEWJYISDSA-N
MW438.52 g/mol
LogP3.09
Rot. Bonds8

About (3S,4R)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(3-methoxybenzoyl)pyrrolidine-3-carboxamide

(3S,4R)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(3-methoxybenzoyl)pyrrolidine-3-carboxamide (PubChem CID 93152392) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is (3S,4R)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(3-methoxybenzoyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(3-methoxybenzoyl)pyrrolidine-3-carboxamide
PubChem CID93152392
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name(3S,4R)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(3-methoxybenzoyl)pyrrolidine-3-carboxamide
SMILESCOc1cccc(C(=O)N2C[C@@H](C(=O)NCC3CC3)[C@H](c3cccc(OC)c3OC)C2)c1
InChIInChI=1S/C25H30N2O5/c1-30-18-7-4-6-17(12-18)25(29)27-14-20(19-8-5-9-22(31-2)23(19)32-3)21(15-27)24(28)26-13-16-10-11-16/h4-9,12,16,20-21H,10-11,13-15H2,1-3H3,(H,26,28)/t20-,21+/m0/s1
InChIKeyWUQKVMCJVAZKKH-LEWJYISDSA-N
XLogP3.09
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-1-benzoyl-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93152374
4-(2,3-dimethoxyphenyl)-1-(3-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681156
(3R,4S)-N-(cyclopropylmethyl)-1-(3-methoxybenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
CID 93152080
N-(cyclopropylmethyl)-4-(2,4-dimethoxyphenyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxamide
CID 42681947
N-(cyclopropylmethyl)-1-(4-methoxybenzoyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42828357
(3R,4S)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(2-methylpropanoyl)pyrrolidine-3-carboxamide
CID 93152361
1-(3-methoxybenzoyl)-4-(2-methoxyphenyl)-N-propylpyrrolidine-3-carboxamide
CID 42681036
(3R,4S)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)pyrrolidine-3-carboxamide
CID 93152927
4-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681149
(3R,4S)-4-(2,3-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93152164
N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 42681444
(3S,4S)-1-(3-chlorobenzoyl)-4-(2,3-dimethoxyphenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93152191

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(3-methoxybenzoyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(3-methoxybenzoyl)pyrrolidine-3-carboxamide (CID 93152392) is (3S,4R)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(3-methoxybenzoyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(3-methoxybenzoyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(3-methoxybenzoyl)pyrrolidine-3-carboxamide is COc1cccc(C(=O)N2C[C@@H](C(=O)NCC3CC3)[C@H](c3cccc(OC)c3OC)C2)c1.
What is the InChIKey of (3S,4R)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(3-methoxybenzoyl)pyrrolidine-3-carboxamide?
The InChIKey is WUQKVMCJVAZKKH-LEWJYISDSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-30-18-7-4-6-17(12-18)25(29)27-14-20(19-8-5-9-22(31-2)23(19)32-3)21(15-27)24(28)26-13-16-10-11-16/h4-9,12,16,20-21H,10-11,13-15H2,1-3H3,(H,26,28)/t20-,21+/m0/s1.
What are the key properties of (3S,4R)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(3-methoxybenzoyl)pyrrolidine-3-carboxamide?
(3S,4R)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(3-methoxybenzoyl)pyrrolidine-3-carboxamide has a molecular weight of 438.52 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(3-methoxybenzoyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93152392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).