N-[3-[(3aS)-5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide

C26H37N5O4S — CID 91565684

About N-[3-[(3aS)-5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide

N-[3-[(3aS)-5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide (PubChem CID 91565684) has the molecular formula C26H37N5O4S and a molecular weight of 515.68 g/mol. Its IUPAC name is N-[3-[(3aS)-5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(3aS)-5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
• PubChem CID: 91565684
• Molecular Formula: C26H37N5O4S
• Molecular Weight: 515.68 g/mol
• Exact Mass: 515.26
• IUPAC Name: N-[3-[(3aS)-5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
• SMILES: Cc1nn(C)c(C)c1S(=O)(=O)N1CC2CN(CCC(NC(=O)C3CCOC3)c3ccccc3)C[C@H]2C1
• InChI: InChI=1S/C26H37N5O4S/c1-18-25(19(2)29(3)28-18)36(33,34)31-15-22-13-30(14-23(22)16-31)11-9-24(20-7-5-4-6-8-20)27-26(32)21-10-12-35-17-21/h4-8,21-24H,9-17H2,1-3H3,(H,27,32)/t21?,22-,23?,24?/m0/s1
• InChIKey: HJBLFAAGLGTQHT-REDCPHJYSA-N
• XLogP: 1.87
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.68
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3aS)-5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide?

The IUPAC name of N-[3-[(3aS)-5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide (CID 91565684) is N-[3-[(3aS)-5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide.

What is the SMILES notation for N-[3-[(3aS)-5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide?

The canonical SMILES for N-[3-[(3aS)-5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide is Cc1nn(C)c(C)c1S(=O)(=O)N1CC2CN(CCC(NC(=O)C3CCOC3)c3ccccc3)C[C@H]2C1.

What is the InChIKey of N-[3-[(3aS)-5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide?

The InChIKey is HJBLFAAGLGTQHT-REDCPHJYSA-N. The full InChI is InChI=1S/C26H37N5O4S/c1-18-25(19(2)29(3)28-18)36(33,34)31-15-22-13-30(14-23(22)16-31)11-9-24(20-7-5-4-6-8-20)27-26(32)21-10-12-35-17-21/h4-8,21-24H,9-17H2,1-3H3,(H,27,32)/t21?,22-,23?,24?/m0/s1.

What are the key properties of N-[3-[(3aS)-5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide?

N-[3-[(3aS)-5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide has a molecular weight of 515.68 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3aS)-5-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide is sourced from PubChem (CID 91565684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).