(1R,2S,4R)-2-[acetyl(methyl)amino]-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentane-1-carboxamide

C38H41N5O7S — CID 59665878

About (1R,2S,4R)-2-[acetyl(methyl)amino]-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentane-1-carboxamide

(1R,2S,4R)-2-[acetyl(methyl)amino]-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentane-1-carboxamide (PubChem CID 59665878) has the molecular formula C38H41N5O7S and a molecular weight of 711.84 g/mol. Its IUPAC name is (1R,2S,4R)-2-[acetyl(methyl)amino]-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,4R)-2-[acetyl(methyl)amino]-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentane-1-carboxamide
• PubChem CID: 59665878
• Molecular Formula: C38H41N5O7S
• Molecular Weight: 711.84 g/mol
• Exact Mass: 711.27
• IUPAC Name: (1R,2S,4R)-2-[acetyl(methyl)amino]-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentane-1-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@@H]1N(C)C(C)=O)C(=O)NS(=O)(=O)c1ccccc1NC
• InChI: InChI=1S/C38H41N5O7S/c1-6-25-22-38(25,37(46)42-51(47,48)35-15-11-10-14-30(35)39-3)41-36(45)29-18-27(20-33(29)43(4)23(2)44)50-34-21-31(24-12-8-7-9-13-24)40-32-19-26(49-5)16-17-28(32)34/h6-17,19,21,25,27,29,33,39H,1,18,20,22H2,2-5H3,(H,41,45)(H,42,46)/t25-,27-,29-,33+,38-/m1/s1
• InChIKey: UFBZSPISCSONEA-GCOABWMASA-N
• XLogP: 4.52
• TPSA: 156.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.84
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-2-[acetyl(methyl)amino]-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentane-1-carboxamide?

The IUPAC name of (1R,2S,4R)-2-[acetyl(methyl)amino]-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentane-1-carboxamide (CID 59665878) is (1R,2S,4R)-2-[acetyl(methyl)amino]-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentane-1-carboxamide.

What is the SMILES notation for (1R,2S,4R)-2-[acetyl(methyl)amino]-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentane-1-carboxamide?

The canonical SMILES for (1R,2S,4R)-2-[acetyl(methyl)amino]-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentane-1-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@@H]1N(C)C(C)=O)C(=O)NS(=O)(=O)c1ccccc1NC.

What is the InChIKey of (1R,2S,4R)-2-[acetyl(methyl)amino]-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentane-1-carboxamide?

The InChIKey is UFBZSPISCSONEA-GCOABWMASA-N. The full InChI is InChI=1S/C38H41N5O7S/c1-6-25-22-38(25,37(46)42-51(47,48)35-15-11-10-14-30(35)39-3)41-36(45)29-18-27(20-33(29)43(4)23(2)44)50-34-21-31(24-12-8-7-9-13-24)40-32-19-26(49-5)16-17-28(32)34/h6-17,19,21,25,27,29,33,39H,1,18,20,22H2,2-5H3,(H,41,45)(H,42,46)/t25-,27-,29-,33+,38-/m1/s1.

What are the key properties of (1R,2S,4R)-2-[acetyl(methyl)amino]-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentane-1-carboxamide?

(1R,2S,4R)-2-[acetyl(methyl)amino]-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentane-1-carboxamide has a molecular weight of 711.84 g/mol, XLogP of 4.52, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,4R)-2-[acetyl(methyl)amino]-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentane-1-carboxamide is sourced from PubChem (CID 59665878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).