N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-c]pyrazol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide

C29H36N4O4 — CID 11443502

IUPACN-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-c]pyrazol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1NC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccccc1
InChIInChI=1S/C29H36N4O4/c1-18(2)15-22(31-26(35)19-11-13-21(14-12-19)29(3,4)5)28(37)33-25-23(16-30-33)32(17-24(25)34)27(36)20-9-7-6-8-10-20/h6-14,18,22-23,25,30H,15-17H2,1-5H3,(H,31,35)/t22-,23+,25-/m0/s1
InChIKeyKHXWGZGVODXABJ-ARNLJNQMSA-N
MW504.63 g/mol
LogP2.94
Rot. Bonds6

About N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-c]pyrazol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide

N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-c]pyrazol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide (PubChem CID 11443502) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-c]pyrazol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-c]pyrazol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide
PubChem CID11443502
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC NameN-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-c]pyrazol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide
SMILESCC(C)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1NC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccccc1
InChIInChI=1S/C29H36N4O4/c1-18(2)15-22(31-26(35)19-11-13-21(14-12-19)29(3,4)5)28(37)33-25-23(16-30-33)32(17-24(25)34)27(36)20-9-7-6-8-10-20/h6-14,18,22-23,25,30H,15-17H2,1-5H3,(H,31,35)/t22-,23+,25-/m0/s1
InChIKeyKHXWGZGVODXABJ-ARNLJNQMSA-N
XLogP2.94
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-c]pyrazol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide 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 N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-c]pyrazol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide?
The IUPAC name of N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-c]pyrazol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide (CID 11443502) is N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-c]pyrazol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-c]pyrazol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide?
The canonical SMILES for N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-c]pyrazol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide is CC(C)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1NC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-c]pyrazol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide?
The InChIKey is KHXWGZGVODXABJ-ARNLJNQMSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-18(2)15-22(31-26(35)19-11-13-21(14-12-19)29(3,4)5)28(37)33-25-23(16-30-33)32(17-24(25)34)27(36)20-9-7-6-8-10-20/h6-14,18,22-23,25,30H,15-17H2,1-5H3,(H,31,35)/t22-,23+,25-/m0/s1.
What are the key properties of N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-c]pyrazol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide?
N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-c]pyrazol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide has a molecular weight of 504.63 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-c]pyrazol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 11443502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).