N-[3-[(3aS)-5-[4,6-dimethyl-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide

C31H38N6O3S — CID 90934109

About N-[3-[(3aS)-5-[4,6-dimethyl-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide

N-[3-[(3aS)-5-[4,6-dimethyl-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide (PubChem CID 90934109) has the molecular formula C31H38N6O3S and a molecular weight of 574.75 g/mol. Its IUPAC name is N-[3-[(3aS)-5-[4,6-dimethyl-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carbonyl]-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-[4,6-dimethyl-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
• PubChem CID: 90934109
• Molecular Formula: C31H38N6O3S
• Molecular Weight: 574.75 g/mol
• Exact Mass: 574.27
• IUPAC Name: N-[3-[(3aS)-5-[4,6-dimethyl-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide
• SMILES: Cc1nc(-c2nc(C)c(C(=O)N3CC4CN(CCC(NC(=O)C5CCOC5)c5ccccc5)C[C@H]4C3)c(C)n2)cs1
• InChI: InChI=1S/C31H38N6O3S/c1-19-28(20(2)33-29(32-19)27-18-41-21(3)34-27)31(39)37-15-24-13-36(14-25(24)16-37)11-9-26(22-7-5-4-6-8-22)35-30(38)23-10-12-40-17-23/h4-8,18,23-26H,9-17H2,1-3H3,(H,35,38)/t23?,24-,25?,26?/m0/s1
• InChIKey: NZGXSTBLSJZMAT-VNGSWXTBSA-N
• XLogP: 3.81
• TPSA: 100.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.75
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3aS)-5-[4,6-dimethyl-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carbonyl]-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-[4,6-dimethyl-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide (CID 90934109) is N-[3-[(3aS)-5-[4,6-dimethyl-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carbonyl]-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-[4,6-dimethyl-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carbonyl]-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-[4,6-dimethyl-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide is Cc1nc(-c2nc(C)c(C(=O)N3CC4CN(CCC(NC(=O)C5CCOC5)c5ccccc5)C[C@H]4C3)c(C)n2)cs1.

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

The InChIKey is NZGXSTBLSJZMAT-VNGSWXTBSA-N. The full InChI is InChI=1S/C31H38N6O3S/c1-19-28(20(2)33-29(32-19)27-18-41-21(3)34-27)31(39)37-15-24-13-36(14-25(24)16-37)11-9-26(22-7-5-4-6-8-22)35-30(38)23-10-12-40-17-23/h4-8,18,23-26H,9-17H2,1-3H3,(H,35,38)/t23?,24-,25?,26?/m0/s1.

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

N-[3-[(3aS)-5-[4,6-dimethyl-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide has a molecular weight of 574.75 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3aS)-5-[4,6-dimethyl-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]oxolane-3-carboxamide is sourced from PubChem (CID 90934109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).