(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(6-thiophen-2-ylpteridin-7-yl)oxypyrrolidine-2-carboxamide

C30H35N7O7S2 — CID 25106021

About (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(6-thiophen-2-ylpteridin-7-yl)oxypyrrolidine-2-carboxamide

(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(6-thiophen-2-ylpteridin-7-yl)oxypyrrolidine-2-carboxamide (PubChem CID 25106021) has the molecular formula C30H35N7O7S2 and a molecular weight of 669.79 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(6-thiophen-2-ylpteridin-7-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(6-thiophen-2-ylpteridin-7-yl)oxypyrrolidine-2-carboxamide
• PubChem CID: 25106021
• Molecular Formula: C30H35N7O7S2
• Molecular Weight: 669.79 g/mol
• Exact Mass: 669.20
• IUPAC Name: (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(6-thiophen-2-ylpteridin-7-yl)oxypyrrolidine-2-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ncncc3nc2-c2cccs2)CN1C(=O)[C@@H](O)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C30H35N7O7S2/c1-5-16-12-30(16,28(41)36-46(42,43)18-8-9-18)35-25(39)20-11-17(14-37(20)27(40)23(38)29(2,3)4)44-26-22(21-7-6-10-45-21)33-19-13-31-15-32-24(19)34-26/h5-7,10,13,15-18,20,23,38H,1,8-9,11-12,14H2,2-4H3,(H,35,39)(H,36,41)/t16-,17-,20+,23-,30-/m1/s1
• InChIKey: KKNQEYZAVLOCSP-XOTWVLQASA-N
• XLogP: 1.57
• TPSA: 193.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.79
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(6-thiophen-2-ylpteridin-7-yl)oxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(6-thiophen-2-ylpteridin-7-yl)oxypyrrolidine-2-carboxamide (CID 25106021) is (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(6-thiophen-2-ylpteridin-7-yl)oxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(6-thiophen-2-ylpteridin-7-yl)oxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(6-thiophen-2-ylpteridin-7-yl)oxypyrrolidine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ncncc3nc2-c2cccs2)CN1C(=O)[C@@H](O)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(6-thiophen-2-ylpteridin-7-yl)oxypyrrolidine-2-carboxamide?

The InChIKey is KKNQEYZAVLOCSP-XOTWVLQASA-N. The full InChI is InChI=1S/C30H35N7O7S2/c1-5-16-12-30(16,28(41)36-46(42,43)18-8-9-18)35-25(39)20-11-17(14-37(20)27(40)23(38)29(2,3)4)44-26-22(21-7-6-10-45-21)33-19-13-31-15-32-24(19)34-26/h5-7,10,13,15-18,20,23,38H,1,8-9,11-12,14H2,2-4H3,(H,35,39)(H,36,41)/t16-,17-,20+,23-,30-/m1/s1.

What are the key properties of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(6-thiophen-2-ylpteridin-7-yl)oxypyrrolidine-2-carboxamide?

(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(6-thiophen-2-ylpteridin-7-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 669.79 g/mol, XLogP of 1.57, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(6-thiophen-2-ylpteridin-7-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 25106021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).