3-(3,4-dichlorophenyl)-4-hydroxy-N-[(2S)-3-methyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]benzamide

C24H29Cl2N3O3 — CID 44535288

IUPAC3-(3,4-dichlorophenyl)-4-hydroxy-N-[(2S)-3-methyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCCN1CCCC1
InChIInChI=1S/C24H29Cl2N3O3/c1-15(2)22(24(32)27-9-12-29-10-3-4-11-29)28-23(31)17-6-8-21(30)18(13-17)16-5-7-19(25)20(26)14-16/h5-8,13-15,22,30H,3-4,9-12H2,1-2H3,(H,27,32)(H,28,31)/t22-/m0/s1
InChIKeyGBJCHCJZIRSBAE-QFIPXVFZSA-N
MW478.42 g/mol
LogP4.33
Rot. Bonds8

About 3-(3,4-dichlorophenyl)-4-hydroxy-N-[(2S)-3-methyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]benzamide

3-(3,4-dichlorophenyl)-4-hydroxy-N-[(2S)-3-methyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]benzamide (PubChem CID 44535288) has the molecular formula C24H29Cl2N3O3 and a molecular weight of 478.42 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-4-hydroxy-N-[(2S)-3-methyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]benzamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-4-hydroxy-N-[(2S)-3-methyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]benzamide
PubChem CID44535288
Molecular FormulaC24H29Cl2N3O3
Molecular Weight478.42 g/mol
Exact Mass477.16
IUPAC Name3-(3,4-dichlorophenyl)-4-hydroxy-N-[(2S)-3-methyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]benzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCCN1CCCC1
InChIInChI=1S/C24H29Cl2N3O3/c1-15(2)22(24(32)27-9-12-29-10-3-4-11-29)28-23(31)17-6-8-21(30)18(13-17)16-5-7-19(25)20(26)14-16/h5-8,13-15,22,30H,3-4,9-12H2,1-2H3,(H,27,32)(H,28,31)/t22-/m0/s1
InChIKeyGBJCHCJZIRSBAE-QFIPXVFZSA-N
XLogP4.33
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-4-hydroxy-N-[(2S)-3-methyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]benzamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-4-hydroxy-N-[(2S)-3-methyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]benzamide (CID 44535288) is 3-(3,4-dichlorophenyl)-4-hydroxy-N-[(2S)-3-methyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]benzamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-4-hydroxy-N-[(2S)-3-methyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]benzamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-4-hydroxy-N-[(2S)-3-methyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]benzamide is CC(C)[C@H](NC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCCN1CCCC1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-4-hydroxy-N-[(2S)-3-methyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]benzamide?
The InChIKey is GBJCHCJZIRSBAE-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H29Cl2N3O3/c1-15(2)22(24(32)27-9-12-29-10-3-4-11-29)28-23(31)17-6-8-21(30)18(13-17)16-5-7-19(25)20(26)14-16/h5-8,13-15,22,30H,3-4,9-12H2,1-2H3,(H,27,32)(H,28,31)/t22-/m0/s1.
What are the key properties of 3-(3,4-dichlorophenyl)-4-hydroxy-N-[(2S)-3-methyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]benzamide?
3-(3,4-dichlorophenyl)-4-hydroxy-N-[(2S)-3-methyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]benzamide has a molecular weight of 478.42 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-4-hydroxy-N-[(2S)-3-methyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)butan-2-yl]benzamide is sourced from PubChem (CID 44535288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).