N-[(1S)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]-5-methylphenyl]-3-methylbutyl]-3-(dimethylamino)propanamide

C34H47Cl2N5O3 — CID 24740655

IUPACN-[(1S)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]-5-methylphenyl]-3-methylbutyl]-3-(dimethylamino)propanamide
SMILESCc1ccc(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3Cl)N3CCCC3=O)CC2)c([C@H](CC(C)C)NC(=O)CCN(C)C)c1
InChIInChI=1S/C34H47Cl2N5O3/c1-23(2)19-29(37-32(42)12-14-38(4)5)27-20-24(3)8-11-30(27)39-15-17-40(18-16-39)34(44)31(41-13-6-7-33(41)43)21-25-9-10-26(35)22-28(25)36/h8-11,20,22-23,29,31H,6-7,12-19,21H2,1-5H3,(H,37,42)/t29-,31+/m0/s1
InChIKeyOLLQZYNQBYGVCQ-IGYGKHONSA-N
MW644.69 g/mol
LogP5.34
Rot. Bonds12

About N-[(1S)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]-5-methylphenyl]-3-methylbutyl]-3-(dimethylamino)propanamide

N-[(1S)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]-5-methylphenyl]-3-methylbutyl]-3-(dimethylamino)propanamide (PubChem CID 24740655) has the molecular formula C34H47Cl2N5O3 and a molecular weight of 644.69 g/mol. Its IUPAC name is N-[(1S)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]-5-methylphenyl]-3-methylbutyl]-3-(dimethylamino)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]-5-methylphenyl]-3-methylbutyl]-3-(dimethylamino)propanamide
PubChem CID24740655
Molecular FormulaC34H47Cl2N5O3
Molecular Weight644.69 g/mol
Exact Mass643.31
IUPAC NameN-[(1S)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]-5-methylphenyl]-3-methylbutyl]-3-(dimethylamino)propanamide
SMILESCc1ccc(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3Cl)N3CCCC3=O)CC2)c([C@H](CC(C)C)NC(=O)CCN(C)C)c1
InChIInChI=1S/C34H47Cl2N5O3/c1-23(2)19-29(37-32(42)12-14-38(4)5)27-20-24(3)8-11-30(27)39-15-17-40(18-16-39)34(44)31(41-13-6-7-33(41)43)21-25-9-10-26(35)22-28(25)36/h8-11,20,22-23,29,31H,6-7,12-19,21H2,1-5H3,(H,37,42)/t29-,31+/m0/s1
InChIKeyOLLQZYNQBYGVCQ-IGYGKHONSA-N
XLogP5.34
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.69
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]-5-methylphenyl]-3-methylbutyl]-3-(dimethylamino)propanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]-5-methylphenyl]-3-methylbutyl]-3-(dimethylamino)propanamide?
The IUPAC name of N-[(1S)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]-5-methylphenyl]-3-methylbutyl]-3-(dimethylamino)propanamide (CID 24740655) is N-[(1S)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]-5-methylphenyl]-3-methylbutyl]-3-(dimethylamino)propanamide.
What is the SMILES notation for N-[(1S)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]-5-methylphenyl]-3-methylbutyl]-3-(dimethylamino)propanamide?
The canonical SMILES for N-[(1S)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]-5-methylphenyl]-3-methylbutyl]-3-(dimethylamino)propanamide is Cc1ccc(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3Cl)N3CCCC3=O)CC2)c([C@H](CC(C)C)NC(=O)CCN(C)C)c1.
What is the InChIKey of N-[(1S)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]-5-methylphenyl]-3-methylbutyl]-3-(dimethylamino)propanamide?
The InChIKey is OLLQZYNQBYGVCQ-IGYGKHONSA-N. The full InChI is InChI=1S/C34H47Cl2N5O3/c1-23(2)19-29(37-32(42)12-14-38(4)5)27-20-24(3)8-11-30(27)39-15-17-40(18-16-39)34(44)31(41-13-6-7-33(41)43)21-25-9-10-26(35)22-28(25)36/h8-11,20,22-23,29,31H,6-7,12-19,21H2,1-5H3,(H,37,42)/t29-,31+/m0/s1.
What are the key properties of N-[(1S)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]-5-methylphenyl]-3-methylbutyl]-3-(dimethylamino)propanamide?
N-[(1S)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]-5-methylphenyl]-3-methylbutyl]-3-(dimethylamino)propanamide has a molecular weight of 644.69 g/mol, XLogP of 5.34, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[2-[4-[(2R)-3-(2,4-dichlorophenyl)-2-(2-oxopyrrolidin-1-yl)propanoyl]piperazin-1-yl]-5-methylphenyl]-3-methylbutyl]-3-(dimethylamino)propanamide is sourced from PubChem (CID 24740655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).