(2S)-N-benzyl-1-[(2S)-1-(3-chlorobenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide

C25H28ClN3O3 — CID 50944109

IUPAC(2S)-N-benzyl-1-[(2S)-1-(3-chlorobenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C25H28ClN3O3/c1-27(17-18-8-3-2-4-9-18)24(31)21-12-6-15-29(21)25(32)22-13-7-14-28(22)23(30)19-10-5-11-20(26)16-19/h2-5,8-11,16,21-22H,6-7,12-15,17H2,1H3/t21-,22-/m0/s1
InChIKeyBAKNYTXQGBDDFH-VXKWHMMOSA-N
MW453.97 g/mol
LogP3.59
Rot. Bonds5

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

(2S)-N-benzyl-1-[(2S)-1-(3-chlorobenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 50944109) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is (2S)-N-benzyl-1-[(2S)-1-(3-chlorobenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzyl-1-[(2S)-1-(3-chlorobenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID50944109
Molecular FormulaC25H28ClN3O3
Molecular Weight453.97 g/mol
Exact Mass453.18
IUPAC Name(2S)-N-benzyl-1-[(2S)-1-(3-chlorobenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C25H28ClN3O3/c1-27(17-18-8-3-2-4-9-18)24(31)21-12-6-15-29(21)25(32)22-13-7-14-28(22)23(30)19-10-5-11-20(26)16-19/h2-5,8-11,16,21-22H,6-7,12-15,17H2,1H3/t21-,22-/m0/s1
InChIKeyBAKNYTXQGBDDFH-VXKWHMMOSA-N
XLogP3.59
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-1-[(2S)-1-(3-chlorobenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-benzyl-1-[(2S)-1-(3-chlorobenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide (CID 50944109) is (2S)-N-benzyl-1-[(2S)-1-(3-chlorobenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-benzyl-1-[(2S)-1-(3-chlorobenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-benzyl-1-[(2S)-1-(3-chlorobenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide is CN(Cc1ccccc1)C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(Cl)c1.
What is the InChIKey of (2S)-N-benzyl-1-[(2S)-1-(3-chlorobenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is BAKNYTXQGBDDFH-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H28ClN3O3/c1-27(17-18-8-3-2-4-9-18)24(31)21-12-6-15-29(21)25(32)22-13-7-14-28(22)23(30)19-10-5-11-20(26)16-19/h2-5,8-11,16,21-22H,6-7,12-15,17H2,1H3/t21-,22-/m0/s1.
What are the key properties of (2S)-N-benzyl-1-[(2S)-1-(3-chlorobenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide?
(2S)-N-benzyl-1-[(2S)-1-(3-chlorobenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 453.97 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-1-[(2S)-1-(3-chlorobenzoyl)pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 50944109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).