4-tert-butyl-N-[4-methyl-1-[4-(4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide

C29H43N3O4 — CID 68889271

IUPAC4-tert-butyl-N-[4-methyl-1-[4-(4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide
SMILESCC(C)CCC(=O)N1CC(=O)C2C1CCN2C(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H43N3O4/c1-18(2)8-13-25(34)32-17-24(33)26-23(32)14-15-31(26)28(36)22(16-19(3)4)30-27(35)20-9-11-21(12-10-20)29(5,6)7/h9-12,18-19,22-23,26H,8,13-17H2,1-7H3,(H,30,35)
InChIKeyPECMQTVBEDPHIU-UHFFFAOYSA-N
MW497.68 g/mol
LogP3.95
Rot. Bonds8

About 4-tert-butyl-N-[4-methyl-1-[4-(4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide

4-tert-butyl-N-[4-methyl-1-[4-(4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide (PubChem CID 68889271) has the molecular formula C29H43N3O4 and a molecular weight of 497.68 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-methyl-1-[4-(4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-methyl-1-[4-(4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide
PubChem CID68889271
Molecular FormulaC29H43N3O4
Molecular Weight497.68 g/mol
Exact Mass497.33
IUPAC Name4-tert-butyl-N-[4-methyl-1-[4-(4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide
SMILESCC(C)CCC(=O)N1CC(=O)C2C1CCN2C(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H43N3O4/c1-18(2)8-13-25(34)32-17-24(33)26-23(32)14-15-31(26)28(36)22(16-19(3)4)30-27(35)20-9-11-21(12-10-20)29(5,6)7/h9-12,18-19,22-23,26H,8,13-17H2,1-7H3,(H,30,35)
InChIKeyPECMQTVBEDPHIU-UHFFFAOYSA-N
XLogP3.95
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.68
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-tert-butyl-N-[4-methyl-1-[4-(4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-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

N-[(2S)-1-[(3aR,6aS)-4-(4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide
CID 58639831
4-tert-butyl-N-[1-[4-(2-hydroxy-4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 68888051
4-tert-butyl-N-[1-[4-(2-hydroxypentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 68890453
N-[(2S)-1-[(3aR,6aS)-4-(4-tert-butylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide
CID 58640310
4-tert-butyl-N-[1-[4-(2-methoxy-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 68887023
N-[(2S)-1-[(3aR,6aS)-4-(naphthalene-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide
CID 58640294
N-[(2S)-1-[(6aS)-4-(3-acetamidopropanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide
CID 68955992
N-[1-[4-(2-aminoacetyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-(dimethylamino)benzamide
CID 68960678
4-(dimethylamino)-N-[1-[4-(4-hydroxy-3-methylbutanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 68892850
4-tert-butyl-N-[4-methyl-1-oxo-1-[6-oxo-4-(5-phenylthiophene-2-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]benzamide
CID 68962367
N-[(2S)-1-[4-(2-benzylbenzoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide
CID 68963229
4-(dimethylamino)-N-[4-methyl-1-[4-(3-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide
CID 68888537

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-methyl-1-[4-(4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[4-methyl-1-[4-(4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide (CID 68889271) is 4-tert-butyl-N-[4-methyl-1-[4-(4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[4-methyl-1-[4-(4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[4-methyl-1-[4-(4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide is CC(C)CCC(=O)N1CC(=O)C2C1CCN2C(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-methyl-1-[4-(4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide?
The InChIKey is PECMQTVBEDPHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O4/c1-18(2)8-13-25(34)32-17-24(33)26-23(32)14-15-31(26)28(36)22(16-19(3)4)30-27(35)20-9-11-21(12-10-20)29(5,6)7/h9-12,18-19,22-23,26H,8,13-17H2,1-7H3,(H,30,35).
What are the key properties of 4-tert-butyl-N-[4-methyl-1-[4-(4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide?
4-tert-butyl-N-[4-methyl-1-[4-(4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide has a molecular weight of 497.68 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-methyl-1-[4-(4-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 68889271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).