(2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide

C32H37N5O5S — CID 6481319

About (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide

(2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide (PubChem CID 6481319) has the molecular formula C32H37N5O5S and a molecular weight of 603.75 g/mol. Its IUPAC name is (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
• PubChem CID: 6481319
• Molecular Formula: C32H37N5O5S
• Molecular Weight: 603.75 g/mol
• Exact Mass: 603.25
• IUPAC Name: (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
• SMILES: COc1ccc(C)c2sc(C(=O)N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(C(C)C)cc3)nc12
• InChI: InChI=1S/C32H37N5O5S/c1-17(2)20-9-11-21(12-10-20)33-32(41)35-15-6-7-23(35)30(39)36-16-14-22-26(36)19(4)29(38)37(22)31(40)28-34-25-24(42-5)13-8-18(3)27(25)43-28/h8-13,17,19,22-23,26H,6-7,14-16H2,1-5H3,(H,33,41)/t19-,22-,23-,26+/m0/s1
• InChIKey: QRXFSTCDYPIAQQ-RZOLNQLPSA-N
• XLogP: 5.02
• TPSA: 112.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.75
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide?

The IUPAC name of (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide (CID 6481319) is (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide.

What is the SMILES notation for (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide?

The canonical SMILES for (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide is COc1ccc(C)c2sc(C(=O)N3C(=O)[C@@H](C)[C@@H]4[C@@H]3CCN4C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(C(C)C)cc3)nc12.

What is the InChIKey of (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide?

The InChIKey is QRXFSTCDYPIAQQ-RZOLNQLPSA-N. The full InChI is InChI=1S/C32H37N5O5S/c1-17(2)20-9-11-21(12-10-20)33-32(41)35-15-6-7-23(35)30(39)36-16-14-22-26(36)19(4)29(38)37(22)31(40)28-34-25-24(42-5)13-8-18(3)27(25)43-28/h8-13,17,19,22-23,26H,6-7,14-16H2,1-5H3,(H,33,41)/t19-,22-,23-,26+/m0/s1.

What are the key properties of (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide?

(2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide has a molecular weight of 603.75 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3aS,6S,6aR)-4-(4-methoxy-7-methyl-1,3-benzothiazole-2-carbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 6481319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).