(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;(1S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide

C28H42N4O5S — CID 143897432

About (2S)-1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;(1S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide

(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;(1S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (PubChem CID 143897432) has the molecular formula C28H42N4O5S and a molecular weight of 546.73 g/mol. Its IUPAC name is (2S)-1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;(1S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;(1S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
• PubChem CID: 143897432
• Molecular Formula: C28H42N4O5S
• Molecular Weight: 546.73 g/mol
• Exact Mass: 546.29
• IUPAC Name: (2S)-1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;(1S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
• SMILES: CCCCC/C=C\C1C[C@@H]1C(=O)NS(=O)(=O)C1(C)CC1.NC(=O)[C@@H]1CCCN1C(=O)CNc1ccccc1
• InChI: InChI=1S/C15H25NO3S.C13H17N3O2/c1-3-4-5-6-7-8-12-11-13(12)14(17)16-20(18,19)15(2)9-10-15;14-13(18)11-7-4-8-16(11)12(17)9-15-10-5-2-1-3-6-10/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,16,17);1-3,5-6,11,15H,4,7-9H2,(H2,14,18)/b8-7-;/t12?,13-;11-/m00/s1
• InChIKey: WUITZSINGQSBDO-CUKXJWPBSA-N
• XLogP: 3.33
• TPSA: 138.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.73
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;(1S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The IUPAC name of (2S)-1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;(1S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (CID 143897432) is (2S)-1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;(1S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.

What is the SMILES notation for (2S)-1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;(1S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The canonical SMILES for (2S)-1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;(1S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is CCCCC/C=C\C1C[C@@H]1C(=O)NS(=O)(=O)C1(C)CC1.NC(=O)[C@@H]1CCCN1C(=O)CNc1ccccc1.

What is the InChIKey of (2S)-1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;(1S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The InChIKey is WUITZSINGQSBDO-CUKXJWPBSA-N. The full InChI is InChI=1S/C15H25NO3S.C13H17N3O2/c1-3-4-5-6-7-8-12-11-13(12)14(17)16-20(18,19)15(2)9-10-15;14-13(18)11-7-4-8-16(11)12(17)9-15-10-5-2-1-3-6-10/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,16,17);1-3,5-6,11,15H,4,7-9H2,(H2,14,18)/b8-7-;/t12?,13-;11-/m00/s1.

What are the key properties of (2S)-1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;(1S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;(1S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide has a molecular weight of 546.73 g/mol, XLogP of 3.33, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(2-anilinoacetyl)pyrrolidine-2-carboxamide;(1S)-2-[(Z)-hept-1-enyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 143897432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).