1-butyl-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(3-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide

C29H38F2N4O5S — CID 46888957

IUPAC1-butyl-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(3-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cccc(C)c3)CCN2)CC1=O
InChIInChI=1S/C29H38F2N4O5S/c1-3-4-9-34-17-21(15-27(34)36)29(38)33-25(14-20-12-22(30)16-23(31)13-20)28(37)26-18-35(10-8-32-26)41(39,40)24-7-5-6-19(2)11-24/h5-7,11-13,16,21,25-26,28,32,37H,3-4,8-10,14-15,17-18H2,1-2H3,(H,33,38)/t21?,25-,26+,28-/m0/s1
InChIKeyHPDGUUSJXUKDGG-HSTGIYNWSA-N
MW592.71 g/mol
LogP1.97
Rot. Bonds11

About 1-butyl-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(3-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide

1-butyl-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(3-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 46888957) has the molecular formula C29H38F2N4O5S and a molecular weight of 592.71 g/mol. Its IUPAC name is 1-butyl-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(3-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(3-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID46888957
Molecular FormulaC29H38F2N4O5S
Molecular Weight592.71 g/mol
Exact Mass592.25
IUPAC Name1-butyl-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(3-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cccc(C)c3)CCN2)CC1=O
InChIInChI=1S/C29H38F2N4O5S/c1-3-4-9-34-17-21(15-27(34)36)29(38)33-25(14-20-12-22(30)16-23(31)13-20)28(37)26-18-35(10-8-32-26)41(39,40)24-7-5-6-19(2)11-24/h5-7,11-13,16,21,25-26,28,32,37H,3-4,8-10,14-15,17-18H2,1-2H3,(H,33,38)/t21?,25-,26+,28-/m0/s1
InChIKeyHPDGUUSJXUKDGG-HSTGIYNWSA-N
XLogP1.97
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.71
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-butyl-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(3-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-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

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(3-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-butyl-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(3-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 46888957) is 1-butyl-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(3-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-butyl-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(3-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-butyl-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(3-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide is CCCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CN(S(=O)(=O)c3cccc(C)c3)CCN2)CC1=O.
What is the InChIKey of 1-butyl-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(3-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is HPDGUUSJXUKDGG-HSTGIYNWSA-N. The full InChI is InChI=1S/C29H38F2N4O5S/c1-3-4-9-34-17-21(15-27(34)36)29(38)33-25(14-20-12-22(30)16-23(31)13-20)28(37)26-18-35(10-8-32-26)41(39,40)24-7-5-6-19(2)11-24/h5-7,11-13,16,21,25-26,28,32,37H,3-4,8-10,14-15,17-18H2,1-2H3,(H,33,38)/t21?,25-,26+,28-/m0/s1.
What are the key properties of 1-butyl-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(3-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide?
1-butyl-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(3-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 592.71 g/mol, XLogP of 1.97, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(3-methylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 46888957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).