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

C28H35N5O5S — CID 68888303

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

N-[4-methyl-1-oxo-1-(6-oxo-4-pyridin-4-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-4-pyrrolidin-1-ylbenzamide (PubChem CID 68888303) has the molecular formula C28H35N5O5S and a molecular weight of 553.69 g/mol. Its IUPAC name is N-[4-methyl-1-oxo-1-(6-oxo-4-pyridin-4-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[4-methyl-1-oxo-1-(6-oxo-4-pyridin-4-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-4-pyrrolidin-1-ylbenzamide
• PubChem CID: 68888303
• Molecular Formula: C28H35N5O5S
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.24
• IUPAC Name: N-[4-methyl-1-oxo-1-(6-oxo-4-pyridin-4-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-4-pyrrolidin-1-ylbenzamide
• SMILES: CC(C)CC(NC(=O)c1ccc(N2CCCC2)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1ccncc1
• InChI: InChI=1S/C28H35N5O5S/c1-19(2)17-23(30-27(35)20-5-7-21(8-6-20)31-14-3-4-15-31)28(36)32-16-11-24-26(32)25(34)18-33(24)39(37,38)22-9-12-29-13-10-22/h5-10,12-13,19,23-24,26H,3-4,11,14-18H2,1-2H3,(H,30,35)
• InChIKey: YCBCPZHMSAJQEM-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 119.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	2.07
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-pyridin-4-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-4-pyrrolidin-1-ylbenzamide?

The IUPAC name of N-[4-methyl-1-oxo-1-(6-oxo-4-pyridin-4-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-4-pyrrolidin-1-ylbenzamide (CID 68888303) is N-[4-methyl-1-oxo-1-(6-oxo-4-pyridin-4-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-4-pyrrolidin-1-ylbenzamide.

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

The canonical SMILES for N-[4-methyl-1-oxo-1-(6-oxo-4-pyridin-4-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-4-pyrrolidin-1-ylbenzamide is CC(C)CC(NC(=O)c1ccc(N2CCCC2)cc1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1ccncc1.

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

The InChIKey is YCBCPZHMSAJQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5S/c1-19(2)17-23(30-27(35)20-5-7-21(8-6-20)31-14-3-4-15-31)28(36)32-16-11-24-26(32)25(34)18-33(24)39(37,38)22-9-12-29-13-10-22/h5-10,12-13,19,23-24,26H,3-4,11,14-18H2,1-2H3,(H,30,35).

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

N-[4-methyl-1-oxo-1-(6-oxo-4-pyridin-4-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 553.69 g/mol, XLogP of 2.07, 8 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-pyridin-4-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 68888303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).