(2S)-N-benzyl-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide

C29H37N3O5 — CID 50985913

IUPAC(2S)-N-benzyl-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
SMILESCCOc1cc(OCC)cc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N(C)Cc2ccccc2)c1
InChIInChI=1S/C29H37N3O5/c1-4-36-23-17-22(18-24(19-23)37-5-2)27(33)31-15-10-14-26(31)29(35)32-16-9-13-25(32)28(34)30(3)20-21-11-7-6-8-12-21/h6-8,11-12,17-19,25-26H,4-5,9-10,13-16,20H2,1-3H3/t25-,26-/m0/s1
InChIKeyOHCIWQIXCJEXFL-UIOOFZCWSA-N
MW507.63 g/mol
LogP3.74
Rot. Bonds9

About (2S)-N-benzyl-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide

(2S)-N-benzyl-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 50985913) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is (2S)-N-benzyl-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzyl-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID50985913
Molecular FormulaC29H37N3O5
Molecular Weight507.63 g/mol
Exact Mass507.27
IUPAC Name(2S)-N-benzyl-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
SMILESCCOc1cc(OCC)cc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N(C)Cc2ccccc2)c1
InChIInChI=1S/C29H37N3O5/c1-4-36-23-17-22(18-24(19-23)37-5-2)27(33)31-15-10-14-26(31)29(35)32-16-9-13-25(32)28(34)30(3)20-21-11-7-6-8-12-21/h6-8,11-12,17-19,25-26H,4-5,9-10,13-16,20H2,1-3H3/t25-,26-/m0/s1
InChIKeyOHCIWQIXCJEXFL-UIOOFZCWSA-N
XLogP3.74
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-benzyl-1-[(2S)-1-(2,6-difluorobenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
CID 50985877
(2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 50944085
(2S)-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 51049676
1-benzoyl-N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 112819653
N,N-dimethyl-1-(3-phenoxybenzoyl)pyrrolidine-2-carboxamide
CID 134033098
(2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 818098
N-benzyl-N-methyl-1-methylsulfanylpyrrolidine-2-carboxamide
CID 141072275
(2S)-1-benzoyl-N-(4-ethoxyphenyl)pyrrolidine-2-carboxamide
CID 92668241
1-benzoyl-N-(2-hydroxyethyl)-N-methylpiperidine-2-carboxamide
CID 110887525
N-butyl-1-(3,5-dichlorobenzoyl)-N-methylpyrrolidine-2-carboxamide
CID 55609027
(2R)-1-(5-chloro-2-methoxybenzoyl)-N-[(2-ethoxyphenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 95278534
N-methyl-1-(pyridine-3-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide
CID 71998761

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-benzyl-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide (CID 50985913) is (2S)-N-benzyl-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzyl-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-benzyl-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide is CCOc1cc(OCC)cc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N(C)Cc2ccccc2)c1.
What is the InChIKey of (2S)-N-benzyl-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is OHCIWQIXCJEXFL-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H37N3O5/c1-4-36-23-17-22(18-24(19-23)37-5-2)27(33)31-15-10-14-26(31)29(35)32-16-9-13-25(32)28(34)30(3)20-21-11-7-6-8-12-21/h6-8,11-12,17-19,25-26H,4-5,9-10,13-16,20H2,1-3H3/t25-,26-/m0/s1.
What are the key properties of (2S)-N-benzyl-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide?
(2S)-N-benzyl-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 507.63 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-1-[(2S)-1-(3,5-diethoxybenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 50985913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).