(2R)-N-[(2-chlorophenyl)methyl]-1-[(2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

C22H24ClN3O3S — CID 50985894

IUPAC(2R)-N-[(2-chlorophenyl)methyl]-1-[(2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccccc1Cl)[C@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C22H24ClN3O3S/c23-16-7-2-1-6-15(16)14-24-20(27)17-8-3-11-25(17)21(28)18-9-4-12-26(18)22(29)19-10-5-13-30-19/h1-2,5-7,10,13,17-18H,3-4,8-9,11-12,14H2,(H,24,27)/t17-,18-/m1/s1
InChIKeyCCAOOWOIJSFRQF-QZTJIDSGSA-N
MW445.97 g/mol
LogP3.31
Rot. Bonds5

About (2R)-N-[(2-chlorophenyl)methyl]-1-[(2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

(2R)-N-[(2-chlorophenyl)methyl]-1-[(2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 50985894) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is (2R)-N-[(2-chlorophenyl)methyl]-1-[(2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2-chlorophenyl)methyl]-1-[(2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID50985894
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC Name(2R)-N-[(2-chlorophenyl)methyl]-1-[(2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccccc1Cl)[C@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C22H24ClN3O3S/c23-16-7-2-1-6-15(16)14-24-20(27)17-8-3-11-25(17)21(28)18-9-4-12-26(18)22(29)19-10-5-13-30-19/h1-2,5-7,10,13,17-18H,3-4,8-9,11-12,14H2,(H,24,27)/t17-,18-/m1/s1
InChIKeyCCAOOWOIJSFRQF-QZTJIDSGSA-N
XLogP3.31
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2-chlorophenyl)methyl]-1-[(2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[(2-chlorophenyl)methyl]-1-[(2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 50985894) is (2R)-N-[(2-chlorophenyl)methyl]-1-[(2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(2-chlorophenyl)methyl]-1-[(2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(2-chlorophenyl)methyl]-1-[(2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is O=C(NCc1ccccc1Cl)[C@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1cccs1.
What is the InChIKey of (2R)-N-[(2-chlorophenyl)methyl]-1-[(2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is CCAOOWOIJSFRQF-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c23-16-7-2-1-6-15(16)14-24-20(27)17-8-3-11-25(17)21(28)18-9-4-12-26(18)22(29)19-10-5-13-30-19/h1-2,5-7,10,13,17-18H,3-4,8-9,11-12,14H2,(H,24,27)/t17-,18-/m1/s1.
What are the key properties of (2R)-N-[(2-chlorophenyl)methyl]-1-[(2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide?
(2R)-N-[(2-chlorophenyl)methyl]-1-[(2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 445.97 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2-chlorophenyl)methyl]-1-[(2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 50985894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).