(2R,3R)-N-[(4-benzylphenyl)methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide

C28H29ClN2O4 — CID 46229837

IUPAC(2R,3R)-N-[(4-benzylphenyl)methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
SMILESO=C(NCc1ccc(Cc2ccccc2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIInChI=1S/C28H29ClN2O4/c29-23-9-4-8-22(17-23)24-10-5-15-31(24)28(35)26(33)25(32)27(34)30-18-21-13-11-20(12-14-21)16-19-6-2-1-3-7-19/h1-4,6-9,11-14,17,24-26,32-33H,5,10,15-16,18H2,(H,30,34)/t24?,25-,26-/m1/s1
InChIKeyOELMDIRJWGQCSO-KPRFIHOGSA-N
MW493.00 g/mol
LogP3.63
Rot. Bonds8

About (2R,3R)-N-[(4-benzylphenyl)methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide

(2R,3R)-N-[(4-benzylphenyl)methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide (PubChem CID 46229837) has the molecular formula C28H29ClN2O4 and a molecular weight of 493.00 g/mol. Its IUPAC name is (2R,3R)-N-[(4-benzylphenyl)methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide.

Molecular Properties

Compound Name(2R,3R)-N-[(4-benzylphenyl)methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
PubChem CID46229837
Molecular FormulaC28H29ClN2O4
Molecular Weight493.00 g/mol
Exact Mass492.18
IUPAC Name(2R,3R)-N-[(4-benzylphenyl)methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide
SMILESO=C(NCc1ccc(Cc2ccccc2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIInChI=1S/C28H29ClN2O4/c29-23-9-4-8-22(17-23)24-10-5-15-31(24)28(35)26(33)25(32)27(34)30-18-21-13-11-20(12-14-21)16-19-6-2-1-3-7-19/h1-4,6-9,11-14,17,24-26,32-33H,5,10,15-16,18H2,(H,30,34)/t24?,25-,26-/m1/s1
InChIKeyOELMDIRJWGQCSO-KPRFIHOGSA-N
XLogP3.63
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.00
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[(4-benzylphenyl)methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?
The IUPAC name of (2R,3R)-N-[(4-benzylphenyl)methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide (CID 46229837) is (2R,3R)-N-[(4-benzylphenyl)methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide.
What is the SMILES notation for (2R,3R)-N-[(4-benzylphenyl)methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?
The canonical SMILES for (2R,3R)-N-[(4-benzylphenyl)methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide is O=C(NCc1ccc(Cc2ccccc2)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1.
What is the InChIKey of (2R,3R)-N-[(4-benzylphenyl)methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?
The InChIKey is OELMDIRJWGQCSO-KPRFIHOGSA-N. The full InChI is InChI=1S/C28H29ClN2O4/c29-23-9-4-8-22(17-23)24-10-5-15-31(24)28(35)26(33)25(32)27(34)30-18-21-13-11-20(12-14-21)16-19-6-2-1-3-7-19/h1-4,6-9,11-14,17,24-26,32-33H,5,10,15-16,18H2,(H,30,34)/t24?,25-,26-/m1/s1.
What are the key properties of (2R,3R)-N-[(4-benzylphenyl)methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide?
(2R,3R)-N-[(4-benzylphenyl)methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide has a molecular weight of 493.00 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[(4-benzylphenyl)methyl]-4-[2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxobutanamide is sourced from PubChem (CID 46229837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).