(2S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]pyrrolidine-1-carboxamide

C24H29Cl2N3O3 — CID 10184176

IUPAC(2S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]pyrrolidine-1-carboxamide
SMILESCC(C)(C)C(=O)NCc1ccc(NC(=O)N2CCC[C@H]2[C@@H](O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C24H29Cl2N3O3/c1-24(2,3)22(31)27-14-15-6-9-17(10-7-15)28-23(32)29-12-4-5-20(29)21(30)16-8-11-18(25)19(26)13-16/h6-11,13,20-21,30H,4-5,12,14H2,1-3H3,(H,27,31)(H,28,32)/t20-,21-/m0/s1
InChIKeyQLPPEGVHVWGOBY-SFTDATJTSA-N
MW478.42 g/mol
LogP5.39
Rot. Bonds5

About (2S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]pyrrolidine-1-carboxamide

(2S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 10184176) has the molecular formula C24H29Cl2N3O3 and a molecular weight of 478.42 g/mol. Its IUPAC name is (2S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]pyrrolidine-1-carboxamide
PubChem CID10184176
Molecular FormulaC24H29Cl2N3O3
Molecular Weight478.42 g/mol
Exact Mass477.16
IUPAC Name(2S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]pyrrolidine-1-carboxamide
SMILESCC(C)(C)C(=O)NCc1ccc(NC(=O)N2CCC[C@H]2[C@@H](O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C24H29Cl2N3O3/c1-24(2,3)22(31)27-14-15-6-9-17(10-7-15)28-23(32)29-12-4-5-20(29)21(30)16-8-11-18(25)19(26)13-16/h6-11,13,20-21,30H,4-5,12,14H2,1-3H3,(H,27,31)(H,28,32)/t20-,21-/m0/s1
InChIKeyQLPPEGVHVWGOBY-SFTDATJTSA-N
XLogP5.39
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.42
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]pyrrolidine-1-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

(2S,5S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-5-methylpyrrolidine-1-carboxamide
CID 9805672
3-(3,4-dichlorophenyl)-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-3-hydroxypiperidine-1-carboxamide
CID 10116556
(2S,5S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]-5-ethylpyrrolidine-1-carboxamide
CID 10185682
N-(4-{3-((R)-sec-Butyl)-3-[(S)-2-(3,4-dichloro-phenyl)-2-hydroxy-ethyl]-ureido}-benzyl)-2,2-dimethyl-propionamide
CID 10300275
N-(4-{3-[(S)-2-(3,4-Dichloro-phenyl)-2-hydroxy-ethyl]-3-isopropyl-ureido}-benzyl)-2,2-dimethyl-propionamide
CID 44324193
N-[4-[(2S)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenyl]-N'-phenylurea
CID 44392223
N-[[4-[[[(2S)-butan-2-yl]-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide
CID 10185082
3-[4-[[[4-[(carbamoylamino)methyl]phenyl]carbamoylamino]methyl]phenyl]-1-[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-1-propan-2-ylurea
CID 10210505
N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-2,4-difluorobenzamide
CID 10280284
N-[[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]methyl]acetamide
CID 11810896
2-amino-N-[[4-[[[(2S)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]-propan-2-ylcarbamoyl]amino]phenyl]methyl]-2-methylpropanamide
CID 44323965
N-[[4-[[cyclobutyl-[2-(3,4-dichlorophenyl)-2-hydroxyethyl]carbamoyl]amino]phenyl]methyl]-2,2-dimethylpropanamide
CID 44324077

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]pyrrolidine-1-carboxamide (CID 10184176) is (2S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]pyrrolidine-1-carboxamide is CC(C)(C)C(=O)NCc1ccc(NC(=O)N2CCC[C@H]2[C@@H](O)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (2S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is QLPPEGVHVWGOBY-SFTDATJTSA-N. The full InChI is InChI=1S/C24H29Cl2N3O3/c1-24(2,3)22(31)27-14-15-6-9-17(10-7-15)28-23(32)29-12-4-5-20(29)21(30)16-8-11-18(25)19(26)13-16/h6-11,13,20-21,30H,4-5,12,14H2,1-3H3,(H,27,31)(H,28,32)/t20-,21-/m0/s1.
What are the key properties of (2S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]pyrrolidine-1-carboxamide?
(2S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 478.42 g/mol, XLogP of 5.39, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 10184176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).