4-tert-butyl-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopent-4-en-2-yl]benzamide

C22H30N2O4 — CID 91112482

IUPAC4-tert-butyl-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopent-4-en-2-yl]benzamide
SMILESC=C(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H]1C(=O)CO[C@@H]1C
InChIInChI=1S/C22H30N2O4/c1-13(2)11-17(21(27)24-19-14(3)28-12-18(19)25)23-20(26)15-7-9-16(10-8-15)22(4,5)6/h7-10,14,17,19H,1,11-12H2,2-6H3,(H,23,26)(H,24,27)/t14-,17?,19+/m1/s1
InChIKeyDZNKZQYRZVLBBR-UKFYSOHNSA-N
MW386.49 g/mol
LogP2.52
Rot. Bonds6

About 4-tert-butyl-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopent-4-en-2-yl]benzamide

4-tert-butyl-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopent-4-en-2-yl]benzamide (PubChem CID 91112482) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopent-4-en-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopent-4-en-2-yl]benzamide
PubChem CID91112482
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name4-tert-butyl-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopent-4-en-2-yl]benzamide
SMILESC=C(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H]1C(=O)CO[C@@H]1C
InChIInChI=1S/C22H30N2O4/c1-13(2)11-17(21(27)24-19-14(3)28-12-18(19)25)23-20(26)15-7-9-16(10-8-15)22(4,5)6/h7-10,14,17,19H,1,11-12H2,2-6H3,(H,23,26)(H,24,27)/t14-,17?,19+/m1/s1
InChIKeyDZNKZQYRZVLBBR-UKFYSOHNSA-N
XLogP2.52
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-tert-butyl-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopent-4-en-2-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

4-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopent-4-en-2-yl]-1-N-phenylbenzene-1,4-dicarboxamide
CID 91489455
N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopentan-2-yl]-4-pyrrolidin-1-ylbenzamide
CID 91339852
N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopentan-2-yl]-4-morpholin-4-ylbenzamide
CID 91442080
N-[(2S)-1-[[(3R)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxohexan-2-yl]furan-3-carboxamide
CID 67075324
N-[4,4-dimethyl-1-[[(2S,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopentan-2-yl]-2-methylfuran-3-carboxamide
CID 91117543
(2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-4-methyl-N-[(3R)-2-methyl-4-oxooxolan-3-yl]pentanamide
CID 90789755
2-amino-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopentan-2-yl]benzamide
CID 90757931
3-chloro-4-(methanesulfonamido)-N-[(2S)-3-(1-methylcyclopentyl)-1-[[(2S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]benzamide
CID 70325518
N-[4,4-dimethyl-1-[[(2S,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 91114761
N-[1-[(2-ethyl-4-oxooxolan-3-yl)amino]-5-methyl-1-oxohexan-2-yl]benzamide
CID 22935937
N-[(2S)-4,4-dimethyl-1-[(3-methyl-5-oxooxan-4-yl)amino]-1-oxopentan-2-yl]-4-hydroxy-3-methylbenzamide
CID 10157216
N-[4,4,5-trimethyl-1-[[(2S,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxohexan-2-yl]morpholine-4-carboxamide
CID 90878407

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopent-4-en-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopent-4-en-2-yl]benzamide (CID 91112482) is 4-tert-butyl-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopent-4-en-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopent-4-en-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopent-4-en-2-yl]benzamide is C=C(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H]1C(=O)CO[C@@H]1C.
What is the InChIKey of 4-tert-butyl-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopent-4-en-2-yl]benzamide?
The InChIKey is DZNKZQYRZVLBBR-UKFYSOHNSA-N. The full InChI is InChI=1S/C22H30N2O4/c1-13(2)11-17(21(27)24-19-14(3)28-12-18(19)25)23-20(26)15-7-9-16(10-8-15)22(4,5)6/h7-10,14,17,19H,1,11-12H2,2-6H3,(H,23,26)(H,24,27)/t14-,17?,19+/m1/s1.
What are the key properties of 4-tert-butyl-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopent-4-en-2-yl]benzamide?
4-tert-butyl-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopent-4-en-2-yl]benzamide has a molecular weight of 386.49 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopent-4-en-2-yl]benzamide is sourced from PubChem (CID 91112482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).