N-[4-methyl-1-oxo-1-[6-oxo-4-(thiophene-3-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-morpholin-4-ylbenzamide

C28H34N4O5S — CID 68889589

About N-[4-methyl-1-oxo-1-[6-oxo-4-(thiophene-3-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-morpholin-4-ylbenzamide

N-[4-methyl-1-oxo-1-[6-oxo-4-(thiophene-3-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-morpholin-4-ylbenzamide (PubChem CID 68889589) has the molecular formula C28H34N4O5S and a molecular weight of 538.67 g/mol. Its IUPAC name is N-[4-methyl-1-oxo-1-[6-oxo-4-(thiophene-3-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-morpholin-4-ylbenzamide.

Molecular Properties

• Compound Name: N-[4-methyl-1-oxo-1-[6-oxo-4-(thiophene-3-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-morpholin-4-ylbenzamide
• PubChem CID: 68889589
• Molecular Formula: C28H34N4O5S
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.22
• IUPAC Name: N-[4-methyl-1-oxo-1-[6-oxo-4-(thiophene-3-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-morpholin-4-ylbenzamide
• SMILES: CC(C)CC(NC(=O)c1ccc(N2CCOCC2)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)c1ccsc1
• InChI: InChI=1S/C28H34N4O5S/c1-18(2)15-22(29-26(34)19-3-5-21(6-4-19)30-10-12-37-13-11-30)28(36)31-9-7-23-25(31)24(33)16-32(23)27(35)20-8-14-38-17-20/h3-6,8,14,17-18,22-23,25H,7,9-13,15-16H2,1-2H3,(H,29,34)
• InChIKey: FNTCZDGYALAOHX-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-1-oxo-1-[6-oxo-4-(thiophene-3-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-morpholin-4-ylbenzamide?

The IUPAC name of N-[4-methyl-1-oxo-1-[6-oxo-4-(thiophene-3-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-morpholin-4-ylbenzamide (CID 68889589) is N-[4-methyl-1-oxo-1-[6-oxo-4-(thiophene-3-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-morpholin-4-ylbenzamide.

What is the SMILES notation for N-[4-methyl-1-oxo-1-[6-oxo-4-(thiophene-3-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-morpholin-4-ylbenzamide?

The canonical SMILES for N-[4-methyl-1-oxo-1-[6-oxo-4-(thiophene-3-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-morpholin-4-ylbenzamide is CC(C)CC(NC(=O)c1ccc(N2CCOCC2)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)c1ccsc1.

What is the InChIKey of N-[4-methyl-1-oxo-1-[6-oxo-4-(thiophene-3-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-morpholin-4-ylbenzamide?

The InChIKey is FNTCZDGYALAOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5S/c1-18(2)15-22(29-26(34)19-3-5-21(6-4-19)30-10-12-37-13-11-30)28(36)31-9-7-23-25(31)24(33)16-32(23)27(35)20-8-14-38-17-20/h3-6,8,14,17-18,22-23,25H,7,9-13,15-16H2,1-2H3,(H,29,34).

What are the key properties of N-[4-methyl-1-oxo-1-[6-oxo-4-(thiophene-3-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-morpholin-4-ylbenzamide?

N-[4-methyl-1-oxo-1-[6-oxo-4-(thiophene-3-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-morpholin-4-ylbenzamide has a molecular weight of 538.67 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 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-(thiophene-3-carbonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-morpholin-4-ylbenzamide is sourced from PubChem (CID 68889589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).