(3S)-N-[(1R)-1,2-diphenylethyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

C27H28N2O3 — CID 93017858

IUPAC(3S)-N-[(1R)-1,2-diphenylethyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CN2C[C@@H](C(=O)N[C@H](Cc3ccccc3)c3ccccc3)CC2=O)cc1
InChIInChI=1S/C27H28N2O3/c1-32-24-14-12-21(13-15-24)18-29-19-23(17-26(29)30)27(31)28-25(22-10-6-3-7-11-22)16-20-8-4-2-5-9-20/h2-15,23,25H,16-19H2,1H3,(H,28,31)/t23-,25+/m0/s1
InChIKeyZXLCPUGNHKTKRE-UKILVPOCSA-N
MW428.53 g/mol
LogP4.14
Rot. Bonds8

About (3S)-N-[(1R)-1,2-diphenylethyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-[(1R)-1,2-diphenylethyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 93017858) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is (3S)-N-[(1R)-1,2-diphenylethyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-1,2-diphenylethyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID93017858
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name(3S)-N-[(1R)-1,2-diphenylethyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CN2C[C@@H](C(=O)N[C@H](Cc3ccccc3)c3ccccc3)CC2=O)cc1
InChIInChI=1S/C27H28N2O3/c1-32-24-14-12-21(13-15-24)18-29-19-23(17-26(29)30)27(31)28-25(22-10-6-3-7-11-22)16-20-8-4-2-5-9-20/h2-15,23,25H,16-19H2,1H3,(H,28,31)/t23-,25+/m0/s1
InChIKeyZXLCPUGNHKTKRE-UKILVPOCSA-N
XLogP4.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-N-[(4-methoxyphenyl)-phenylmethyl]-5-oxopyrrolidine-3-carboxamide
CID 46527621
2-[[1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetic acid
CID 119197288
N-benzyl-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109695
(3S)-1-[(4-methoxyphenyl)methyl]-N-[(2S)-3-methylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 95280870
(3R)-1-[(4-methoxyphenyl)methyl]-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 35672749
1-benzyl-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 18074627
(3R)-1-[(4-methoxyphenyl)methyl]-N-[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 97351337
(3S)-1-[(4-methoxyphenyl)methyl]-5-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 93017903
(3S)-N-[(1R)-1,2-diphenylethyl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 93017638
N-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109700
(3S)-N-[(1R)-1,2-diphenylethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 93017480
2-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 119165639

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1,2-diphenylethyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(1R)-1,2-diphenylethyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 93017858) is (3S)-N-[(1R)-1,2-diphenylethyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R)-1,2-diphenylethyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R)-1,2-diphenylethyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is COc1ccc(CN2C[C@@H](C(=O)N[C@H](Cc3ccccc3)c3ccccc3)CC2=O)cc1.
What is the InChIKey of (3S)-N-[(1R)-1,2-diphenylethyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ZXLCPUGNHKTKRE-UKILVPOCSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-32-24-14-12-21(13-15-24)18-29-19-23(17-26(29)30)27(31)28-25(22-10-6-3-7-11-22)16-20-8-4-2-5-9-20/h2-15,23,25H,16-19H2,1H3,(H,28,31)/t23-,25+/m0/s1.
What are the key properties of (3S)-N-[(1R)-1,2-diphenylethyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[(1R)-1,2-diphenylethyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 428.53 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1,2-diphenylethyl]-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 93017858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).