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]-4-thiophen-2-ylbenzamide

C28H35N3O5S — CID 68889976

About 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]-4-thiophen-2-ylbenzamide

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]-4-thiophen-2-ylbenzamide (PubChem CID 68889976) has the molecular formula C28H35N3O5S and a molecular weight of 525.67 g/mol. Its IUPAC name is 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]-4-thiophen-2-ylbenzamide.

Molecular Properties

• Compound Name: 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]-4-thiophen-2-ylbenzamide
• PubChem CID: 68889976
• Molecular Formula: C28H35N3O5S
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.23
• IUPAC Name: 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]-4-thiophen-2-ylbenzamide
• SMILES: CCCC(O)C(=O)N1CC(=O)C2C1CCN2C(=O)C(CC(C)C)NC(=O)c1ccc(-c2cccs2)cc1
• InChI: InChI=1S/C28H35N3O5S/c1-4-6-22(32)28(36)31-16-23(33)25-21(31)12-13-30(25)27(35)20(15-17(2)3)29-26(34)19-10-8-18(9-11-19)24-7-5-14-37-24/h5,7-11,14,17,20-22,25,32H,4,6,12-13,15-16H2,1-3H3,(H,29,34)
• InChIKey: IVJQXPMVRGMIAT-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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]-4-thiophen-2-ylbenzamide?

The IUPAC name of 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]-4-thiophen-2-ylbenzamide (CID 68889976) is 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]-4-thiophen-2-ylbenzamide.

What is the SMILES notation for 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]-4-thiophen-2-ylbenzamide?

The canonical SMILES for 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]-4-thiophen-2-ylbenzamide is CCCC(O)C(=O)N1CC(=O)C2C1CCN2C(=O)C(CC(C)C)NC(=O)c1ccc(-c2cccs2)cc1.

What is the InChIKey of 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]-4-thiophen-2-ylbenzamide?

The InChIKey is IVJQXPMVRGMIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5S/c1-4-6-22(32)28(36)31-16-23(33)25-21(31)12-13-30(25)27(35)20(15-17(2)3)29-26(34)19-10-8-18(9-11-19)24-7-5-14-37-24/h5,7-11,14,17,20-22,25,32H,4,6,12-13,15-16H2,1-3H3,(H,29,34).

What are the key properties of 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]-4-thiophen-2-ylbenzamide?

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]-4-thiophen-2-ylbenzamide has a molecular weight of 525.67 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-4-thiophen-2-ylbenzamide is sourced from PubChem (CID 68889976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).