(2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide

C29H33N3O4 — CID 90663100

IUPAC(2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(CNC(=O)[C@@H]2CCCN2C(=O)C(N)C(c2ccccc2)c2ccccc2)cc(OC)c1
InChIInChI=1S/C29H33N3O4/c1-35-23-16-20(17-24(18-23)36-2)19-31-28(33)25-14-9-15-32(25)29(34)27(30)26(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-8,10-13,16-18,25-27H,9,14-15,19,30H2,1-2H3,(H,31,33)/t25-,27?/m0/s1
InChIKeyRZSDHOFWYJGFST-PVCWFJFTSA-N
MW487.60 g/mol
LogP3.47
Rot. Bonds9

About (2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 90663100) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is (2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID90663100
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Name(2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(CNC(=O)[C@@H]2CCCN2C(=O)C(N)C(c2ccccc2)c2ccccc2)cc(OC)c1
InChIInChI=1S/C29H33N3O4/c1-35-23-16-20(17-24(18-23)36-2)19-31-28(33)25-14-9-15-32(25)29(34)27(30)26(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-8,10-13,16-18,25-27H,9,14-15,19,30H2,1-2H3,(H,31,33)/t25-,27?/m0/s1
InChIKeyRZSDHOFWYJGFST-PVCWFJFTSA-N
XLogP3.47
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 90663100) is (2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide is COc1cc(CNC(=O)[C@@H]2CCCN2C(=O)C(N)C(c2ccccc2)c2ccccc2)cc(OC)c1.
What is the InChIKey of (2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is RZSDHOFWYJGFST-PVCWFJFTSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-35-23-16-20(17-24(18-23)36-2)19-31-28(33)25-14-9-15-32(25)29(34)27(30)26(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-8,10-13,16-18,25-27H,9,14-15,19,30H2,1-2H3,(H,31,33)/t25-,27?/m0/s1.
What are the key properties of (2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 487.60 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-amino-3,3-diphenylpropanoyl)-N-[(3,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90663100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).