N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-phenyl-2-(prop-2-enoylamino)acetyl]pyrrolidine-2-carboxamide

C41H41N5O8S — CID 74942241

About N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-phenyl-2-(prop-2-enoylamino)acetyl]pyrrolidine-2-carboxamide

N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-phenyl-2-(prop-2-enoylamino)acetyl]pyrrolidine-2-carboxamide (PubChem CID 74942241) has the molecular formula C41H41N5O8S and a molecular weight of 763.87 g/mol. Its IUPAC name is N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-phenyl-2-(prop-2-enoylamino)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-phenyl-2-(prop-2-enoylamino)acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 74942241
• Molecular Formula: C41H41N5O8S
• Molecular Weight: 763.87 g/mol
• Exact Mass: 763.27
• IUPAC Name: N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-phenyl-2-(prop-2-enoylamino)acetyl]pyrrolidine-2-carboxamide
• SMILES: C=CC(=O)NC(C(=O)N1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CC1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1C=C)c1ccccc1
• InChI: InChI=1S/C41H41N5O8S/c1-4-27-23-41(27,40(50)45-55(51,52)30-17-18-30)44-38(48)34-21-29(24-46(34)39(49)37(43-36(47)5-2)26-14-10-7-11-15-26)54-35-22-32(25-12-8-6-9-13-25)42-33-20-28(53-3)16-19-31(33)35/h4-16,19-20,22,27,29-30,34,37H,1-2,17-18,21,23-24H2,3H3,(H,43,47)(H,44,48)(H,45,50)
• InChIKey: PEBPTRFDFTZOTF-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	763.87
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-phenyl-2-(prop-2-enoylamino)acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-phenyl-2-(prop-2-enoylamino)acetyl]pyrrolidine-2-carboxamide (CID 74942241) is N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-phenyl-2-(prop-2-enoylamino)acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-phenyl-2-(prop-2-enoylamino)acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-phenyl-2-(prop-2-enoylamino)acetyl]pyrrolidine-2-carboxamide is C=CC(=O)NC(C(=O)N1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CC1C(=O)NC1(C(=O)NS(=O)(=O)C2CC2)CC1C=C)c1ccccc1.

What is the InChIKey of N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-phenyl-2-(prop-2-enoylamino)acetyl]pyrrolidine-2-carboxamide?

The InChIKey is PEBPTRFDFTZOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N5O8S/c1-4-27-23-41(27,40(50)45-55(51,52)30-17-18-30)44-38(48)34-21-29(24-46(34)39(49)37(43-36(47)5-2)26-14-10-7-11-15-26)54-35-22-32(25-12-8-6-9-13-25)42-33-20-28(53-3)16-19-31(33)35/h4-16,19-20,22,27,29-30,34,37H,1-2,17-18,21,23-24H2,3H3,(H,43,47)(H,44,48)(H,45,50).

What are the key properties of N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-phenyl-2-(prop-2-enoylamino)acetyl]pyrrolidine-2-carboxamide?

N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-phenyl-2-(prop-2-enoylamino)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 763.87 g/mol, XLogP of 3.97, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[2-phenyl-2-(prop-2-enoylamino)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 74942241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).