(3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide

C23H31N3O5 — CID 41102116

IUPAC(3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)NC1CCCCC1
InChIInChI=1S/C23H31N3O5/c1-14(2)21(23(29)24-16-6-4-3-5-7-16)25-22(28)15-10-20(27)26(12-15)17-8-9-18-19(11-17)31-13-30-18/h8-9,11,14-16,21H,3-7,10,12-13H2,1-2H3,(H,24,29)(H,25,28)/t15-,21-/m0/s1
InChIKeyBRKLDEYYQPXSMA-BTYIYWSLSA-N
MW429.52 g/mol
LogP2.36
Rot. Bonds6

About (3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 41102116) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is (3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID41102116
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Name(3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)NC1CCCCC1
InChIInChI=1S/C23H31N3O5/c1-14(2)21(23(29)24-16-6-4-3-5-7-16)25-22(28)15-10-20(27)26(12-15)17-8-9-18-19(11-17)31-13-30-18/h8-9,11,14-16,21H,3-7,10,12-13H2,1-2H3,(H,24,29)(H,25,28)/t15-,21-/m0/s1
InChIKeyBRKLDEYYQPXSMA-BTYIYWSLSA-N
XLogP2.36
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-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

Related Compounds

(3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 7554788
N-cyclooctyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 42996336
(3S)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7633205
(3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrrolidine-3-carboxamide
CID 124826012
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 41076575
3-[[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 4837363
(3S)-N-[(2S)-1-(cyclopropylamino)-3-methyl-1-oxobutan-2-yl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 39312213
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 92508290
1-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 84503527
1-(1,3-benzodioxol-5-yl)-N-(1,1-diphenylpropan-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 46432040
(3R)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]pyrrolidine-3-carboxamide
CID 41076221
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[1-oxo-1-(1-phenylethylamino)propan-2-yl]pyrrolidine-3-carboxamide
CID 4906200

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 41102116) is (3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide is CC(C)[C@H](NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)NC1CCCCC1.
What is the InChIKey of (3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is BRKLDEYYQPXSMA-BTYIYWSLSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-14(2)21(23(29)24-16-6-4-3-5-7-16)25-22(28)15-10-20(27)26(12-15)17-8-9-18-19(11-17)31-13-30-18/h8-9,11,14-16,21H,3-7,10,12-13H2,1-2H3,(H,24,29)(H,25,28)/t15-,21-/m0/s1.
What are the key properties of (3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1,3-benzodioxol-5-yl)-N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 41102116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).