3-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]benzamide

C28H45N3O2 — CID 68765937

IUPAC3-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCCC[C@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2cccc(C(C)(C)C)c2)C1=O
InChIInChI=1S/C28H45N3O2/c1-8-10-20-18-23(30(7)19(2)3)13-14-25(20)31-16-15-24(27(31)33)29-26(32)21-11-9-12-22(17-21)28(4,5)6/h9,11-12,17,19-20,23-25H,8,10,13-16,18H2,1-7H3,(H,29,32)/t20-,23+,24-,25-/m0/s1
InChIKeyHLKNYNKFFPVBFM-PQVVKJAFSA-N
MW455.69 g/mol
LogP4.99
Rot. Bonds7

About 3-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]benzamide

3-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 68765937) has the molecular formula C28H45N3O2 and a molecular weight of 455.69 g/mol. Its IUPAC name is 3-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name3-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]benzamide
PubChem CID68765937
Molecular FormulaC28H45N3O2
Molecular Weight455.69 g/mol
Exact Mass455.35
IUPAC Name3-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCCC[C@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2cccc(C(C)(C)C)c2)C1=O
InChIInChI=1S/C28H45N3O2/c1-8-10-20-18-23(30(7)19(2)3)13-14-25(20)31-16-15-24(27(31)33)29-26(32)21-11-9-12-22(17-21)28(4,5)6/h9,11-12,17,19-20,23-25H,8,10,13-16,18H2,1-7H3,(H,29,32)/t20-,23+,24-,25-/m0/s1
InChIKeyHLKNYNKFFPVBFM-PQVVKJAFSA-N
XLogP4.99
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.69
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]benzamide 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

N-[(3S)-1-[(1S,2R,4R)-2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-tert-butylbenzamide
CID 69034599
N-[(3S)-1-[(1S,2R,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 68988296
3-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]-5-(2H-tetrazol-5-yl)benzamide
CID 68765581
N-[1-[(1S,2S,4R)-2-(1-hydroxypropyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 68765647
2-tert-butyl-N-[1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]pyrimidine-4-carboxamide
CID 68767195
methyl (1S,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate
CID 68767859
3-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-(dimethylamino)-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]-4-hydroxybenzamide
CID 87567220
2-(ethylcarbamoylamino)-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]-5-(trifluoromethyl)benzamide
CID 68767050
6-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide
CID 68767806
6-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide
CID 68768067
N-[1-[(1S,2R,4R)-2-acetamido-4-[methyl(propan-2-yl)amino]cyclohexyl]-2-oxopyrrolidin-3-yl]-6-tert-butylpyridine-2-carboxamide
CID 70887498
[(1R,3R,4S)-3-(benzenesulfonylmethyl)-4-[(3S)-2-oxo-3-[[3-(trifluoromethyl)benzoyl]amino]pyrrolidin-1-yl]cyclohexyl]-methylcarbamic acid
CID 69039154

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]benzamide?
The IUPAC name of 3-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]benzamide (CID 68765937) is 3-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]benzamide.
What is the SMILES notation for 3-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]benzamide?
The canonical SMILES for 3-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]benzamide is CCC[C@H]1C[C@H](N(C)C(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2cccc(C(C)(C)C)c2)C1=O.
What is the InChIKey of 3-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]benzamide?
The InChIKey is HLKNYNKFFPVBFM-PQVVKJAFSA-N. The full InChI is InChI=1S/C28H45N3O2/c1-8-10-20-18-23(30(7)19(2)3)13-14-25(20)31-16-15-24(27(31)33)29-26(32)21-11-9-12-22(17-21)28(4,5)6/h9,11-12,17,19-20,23-25H,8,10,13-16,18H2,1-7H3,(H,29,32)/t20-,23+,24-,25-/m0/s1.
What are the key properties of 3-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]benzamide?
3-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 455.69 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 68765937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).