N-[4-methyl-1-oxo-1-[6-oxo-4-(2-piperazin-1-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-5-phenylthiophene-2-carboxamide

C29H37N5O4S — CID 68888362

About N-[4-methyl-1-oxo-1-[6-oxo-4-(2-piperazin-1-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-5-phenylthiophene-2-carboxamide

N-[4-methyl-1-oxo-1-[6-oxo-4-(2-piperazin-1-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-5-phenylthiophene-2-carboxamide (PubChem CID 68888362) has the molecular formula C29H37N5O4S and a molecular weight of 551.71 g/mol. Its IUPAC name is N-[4-methyl-1-oxo-1-[6-oxo-4-(2-piperazin-1-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-5-phenylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-methyl-1-oxo-1-[6-oxo-4-(2-piperazin-1-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-5-phenylthiophene-2-carboxamide
• PubChem CID: 68888362
• Molecular Formula: C29H37N5O4S
• Molecular Weight: 551.71 g/mol
• Exact Mass: 551.26
• IUPAC Name: N-[4-methyl-1-oxo-1-[6-oxo-4-(2-piperazin-1-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-5-phenylthiophene-2-carboxamide
• SMILES: CC(C)CC(NC(=O)c1ccc(-c2ccccc2)s1)C(=O)N1CCC2C1C(=O)CN2C(=O)CN1CCNCC1
• InChI: InChI=1S/C29H37N5O4S/c1-19(2)16-21(31-28(37)25-9-8-24(39-25)20-6-4-3-5-7-20)29(38)33-13-10-22-27(33)23(35)17-34(22)26(36)18-32-14-11-30-12-15-32/h3-9,19,21-22,27,30H,10-18H2,1-2H3,(H,31,37)
• InChIKey: PBZPOSAVIPHJNJ-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.71
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-1-oxo-1-[6-oxo-4-(2-piperazin-1-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-5-phenylthiophene-2-carboxamide?

The IUPAC name of N-[4-methyl-1-oxo-1-[6-oxo-4-(2-piperazin-1-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-5-phenylthiophene-2-carboxamide (CID 68888362) is N-[4-methyl-1-oxo-1-[6-oxo-4-(2-piperazin-1-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-5-phenylthiophene-2-carboxamide.

What is the SMILES notation for N-[4-methyl-1-oxo-1-[6-oxo-4-(2-piperazin-1-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-5-phenylthiophene-2-carboxamide?

The canonical SMILES for N-[4-methyl-1-oxo-1-[6-oxo-4-(2-piperazin-1-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-5-phenylthiophene-2-carboxamide is CC(C)CC(NC(=O)c1ccc(-c2ccccc2)s1)C(=O)N1CCC2C1C(=O)CN2C(=O)CN1CCNCC1.

What is the InChIKey of N-[4-methyl-1-oxo-1-[6-oxo-4-(2-piperazin-1-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-5-phenylthiophene-2-carboxamide?

The InChIKey is PBZPOSAVIPHJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4S/c1-19(2)16-21(31-28(37)25-9-8-24(39-25)20-6-4-3-5-7-20)29(38)33-13-10-22-27(33)23(35)17-34(22)26(36)18-32-14-11-30-12-15-32/h3-9,19,21-22,27,30H,10-18H2,1-2H3,(H,31,37).

What are the key properties of N-[4-methyl-1-oxo-1-[6-oxo-4-(2-piperazin-1-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-5-phenylthiophene-2-carboxamide?

N-[4-methyl-1-oxo-1-[6-oxo-4-(2-piperazin-1-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-5-phenylthiophene-2-carboxamide has a molecular weight of 551.71 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-1-oxo-1-[6-oxo-4-(2-piperazin-1-ylacetyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-5-phenylthiophene-2-carboxamide is sourced from PubChem (CID 68888362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).