N-[1-[4-(2-amino-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide

C30H40N4O4S — CID 68889252

About N-[1-[4-(2-amino-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide

N-[1-[4-(2-amino-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide (PubChem CID 68889252) has the molecular formula C30H40N4O4S and a molecular weight of 552.74 g/mol. Its IUPAC name is N-[1-[4-(2-amino-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[1-[4-(2-amino-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide
• PubChem CID: 68889252
• Molecular Formula: C30H40N4O4S
• Molecular Weight: 552.74 g/mol
• Exact Mass: 552.28
• IUPAC Name: N-[1-[4-(2-amino-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide
• SMILES: CC(C)CC(NC(=O)c1ccc(-c2cccs2)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)C(N)CC(C)(C)C
• InChI: InChI=1S/C30H40N4O4S/c1-18(2)15-22(32-27(36)20-10-8-19(9-11-20)25-7-6-14-39-25)29(38)33-13-12-23-26(33)24(35)17-34(23)28(37)21(31)16-30(3,4)5/h6-11,14,18,21-23,26H,12-13,15-17,31H2,1-5H3,(H,32,36)
• InChIKey: WMSWGQCVVUJMTH-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 112.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.74
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-amino-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide?

The IUPAC name of N-[1-[4-(2-amino-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide (CID 68889252) is N-[1-[4-(2-amino-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide.

What is the SMILES notation for N-[1-[4-(2-amino-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide?

The canonical SMILES for N-[1-[4-(2-amino-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide is CC(C)CC(NC(=O)c1ccc(-c2cccs2)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)C(N)CC(C)(C)C.

What is the InChIKey of N-[1-[4-(2-amino-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide?

The InChIKey is WMSWGQCVVUJMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O4S/c1-18(2)15-22(32-27(36)20-10-8-19(9-11-20)25-7-6-14-39-25)29(38)33-13-12-23-26(33)24(35)17-34(23)28(37)21(31)16-30(3,4)5/h6-11,14,18,21-23,26H,12-13,15-17,31H2,1-5H3,(H,32,36).

What are the key properties of N-[1-[4-(2-amino-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide?

N-[1-[4-(2-amino-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide has a molecular weight of 552.74 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(2-amino-4,4-dimethylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide is sourced from PubChem (CID 68889252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).