(2S,3R)-1-butyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C25H30N2O5 — CID 40986245

IUPAC(2S,3R)-1-butyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1C(=O)C[C@@H](C(=O)Nc2ccc3c(c2)OCCCO3)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C25H30N2O5/c1-3-4-12-27-23(28)16-20(24(27)17-6-9-19(30-2)10-7-17)25(29)26-18-8-11-21-22(15-18)32-14-5-13-31-21/h6-11,15,20,24H,3-5,12-14,16H2,1-2H3,(H,26,29)/t20-,24-/m1/s1
InChIKeyCGBQTTUKUVHNTA-HYBUGGRVSA-N
MW438.52 g/mol
LogP4.18
Rot. Bonds7

About (2S,3R)-1-butyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

(2S,3R)-1-butyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 40986245) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is (2S,3R)-1-butyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3R)-1-butyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID40986245
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name(2S,3R)-1-butyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1C(=O)C[C@@H](C(=O)Nc2ccc3c(c2)OCCCO3)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C25H30N2O5/c1-3-4-12-27-23(28)16-20(24(27)17-6-9-19(30-2)10-7-17)25(29)26-18-8-11-21-22(15-18)32-14-5-13-31-21/h6-11,15,20,24H,3-5,12-14,16H2,1-2H3,(H,26,29)/t20-,24-/m1/s1
InChIKeyCGBQTTUKUVHNTA-HYBUGGRVSA-N
XLogP4.18
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-1-butyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-N-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 24641086
1-butyl-N-(4-ethylphenyl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18224722
(2R,3S)-1-butyl-2-(4-methoxyphenyl)-N-[4-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 35892676
N-(4-acetamido-3-chlorophenyl)-1-butyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 24646739
(2S,3R)-1-butyl-2-(4-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 51982983
(2S,3S)-1-butyl-2-(4-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 51982985
(2R,3R)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 30476387
1-butyl-N-ethyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51180359
1-butyl-N-ethyl-2-(4-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 134005728
1-butyl-N-ethoxy-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43048037
1-butyl-2-(4-methoxyphenyl)-5-oxo-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]pyrrolidine-3-carboxamide
CID 55880454
1-butyl-2-(4-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 18164671

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-butyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (2S,3R)-1-butyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 40986245) is (2S,3R)-1-butyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3R)-1-butyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3R)-1-butyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is CCCCN1C(=O)C[C@@H](C(=O)Nc2ccc3c(c2)OCCCO3)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of (2S,3R)-1-butyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is CGBQTTUKUVHNTA-HYBUGGRVSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-3-4-12-27-23(28)16-20(24(27)17-6-9-19(30-2)10-7-17)25(29)26-18-8-11-21-22(15-18)32-14-5-13-31-21/h6-11,15,20,24H,3-5,12-14,16H2,1-2H3,(H,26,29)/t20-,24-/m1/s1.
What are the key properties of (2S,3R)-1-butyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
(2S,3R)-1-butyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 438.52 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-butyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 40986245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).