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

C37H43N3O4 — CID 68963229

About 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

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 (PubChem CID 68963229) has the molecular formula C37H43N3O4 and a molecular weight of 593.77 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 68963229
• Molecular Formula: C37H43N3O4
• Molecular Weight: 593.77 g/mol
• Exact Mass: 593.33
• IUPAC Name: 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
• SMILES: CC(C)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)c1ccccc1Cc1ccccc1
• InChI: InChI=1S/C37H43N3O4/c1-24(2)21-30(38-34(42)26-15-17-28(18-16-26)37(3,4)5)36(44)39-20-19-31-33(39)32(41)23-40(31)35(43)29-14-10-9-13-27(29)22-25-11-7-6-8-12-25/h6-18,24,30-31,33H,19-23H2,1-5H3,(H,38,42)/t30-,31?,33?/m0/s1
• InChIKey: BGZQIRMGXHDOQJ-IMWTUOTRSA-N
• XLogP: 5.41
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.77
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)c1ccccc1Cc1ccccc1.

What is the InChIKey of 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?

The InChIKey is BGZQIRMGXHDOQJ-IMWTUOTRSA-N. The full InChI is InChI=1S/C37H43N3O4/c1-24(2)21-30(38-34(42)26-15-17-28(18-16-26)37(3,4)5)36(44)39-20-19-31-33(39)32(41)23-40(31)35(43)29-14-10-9-13-27(29)22-25-11-7-6-8-12-25/h6-18,24,30-31,33H,19-23H2,1-5H3,(H,38,42)/t30-,31?,33?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 593.77 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 68963229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).