cis-(1R,2S)-1-amino-N-(benzenesulfonyl)-2-ethenyl-2-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]cyclopropane-1-carboxamide

C33H32N4O6S — CID 68613651

About cis-(1R,2S)-1-amino-N-(benzenesulfonyl)-2-ethenyl-2-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]cyclopropane-1-carboxamide

cis-(1R,2S)-1-amino-N-(benzenesulfonyl)-2-ethenyl-2-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]cyclopropane-1-carboxamide (PubChem CID 68613651) has the molecular formula C33H32N4O6S and a molecular weight of 612.71 g/mol. Its IUPAC name is cis-(1R,2S)-1-amino-N-(benzenesulfonyl)-2-ethenyl-2-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,2S)-1-amino-N-(benzenesulfonyl)-2-ethenyl-2-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]cyclopropane-1-carboxamide
• PubChem CID: 68613651
• Molecular Formula: C33H32N4O6S
• Molecular Weight: 612.71 g/mol
• Exact Mass: 612.20
• IUPAC Name: cis-(1R,2S)-1-amino-N-(benzenesulfonyl)-2-ethenyl-2-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]cyclopropane-1-carboxamide
• SMILES: C=C[C@@]1(C(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccccc4)nc4cc(OC)ccc34)CN2)C[C@]1(N)C(=O)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C33H32N4O6S/c1-3-32(20-33(32,34)31(39)37-44(40,41)24-12-8-5-9-13-24)30(38)28-17-23(19-35-28)43-29-18-26(21-10-6-4-7-11-21)36-27-16-22(42-2)14-15-25(27)29/h3-16,18,23,28,35H,1,17,19-20,34H2,2H3,(H,37,39)/t23-,28+,32+,33+/m1/s1
• InChIKey: DXDGDTLBQBNQEV-WZNPXJMYSA-N
• XLogP: 3.37
• TPSA: 149.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.71
LogP ≤ 5	3.37
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 cis-(1R,2S)-1-amino-N-(benzenesulfonyl)-2-ethenyl-2-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]cyclopropane-1-carboxamide?

The IUPAC name of cis-(1R,2S)-1-amino-N-(benzenesulfonyl)-2-ethenyl-2-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]cyclopropane-1-carboxamide (CID 68613651) is cis-(1R,2S)-1-amino-N-(benzenesulfonyl)-2-ethenyl-2-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]cyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1R,2S)-1-amino-N-(benzenesulfonyl)-2-ethenyl-2-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]cyclopropane-1-carboxamide?

The canonical SMILES for cis-(1R,2S)-1-amino-N-(benzenesulfonyl)-2-ethenyl-2-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]cyclopropane-1-carboxamide is C=C[C@@]1(C(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccccc4)nc4cc(OC)ccc34)CN2)C[C@]1(N)C(=O)NS(=O)(=O)c1ccccc1.

What is the InChIKey of cis-(1R,2S)-1-amino-N-(benzenesulfonyl)-2-ethenyl-2-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]cyclopropane-1-carboxamide?

The InChIKey is DXDGDTLBQBNQEV-WZNPXJMYSA-N. The full InChI is InChI=1S/C33H32N4O6S/c1-3-32(20-33(32,34)31(39)37-44(40,41)24-12-8-5-9-13-24)30(38)28-17-23(19-35-28)43-29-18-26(21-10-6-4-7-11-21)36-27-16-22(42-2)14-15-25(27)29/h3-16,18,23,28,35H,1,17,19-20,34H2,2H3,(H,37,39)/t23-,28+,32+,33+/m1/s1.

What are the key properties of cis-(1R,2S)-1-amino-N-(benzenesulfonyl)-2-ethenyl-2-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]cyclopropane-1-carboxamide?

cis-(1R,2S)-1-amino-N-(benzenesulfonyl)-2-ethenyl-2-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]cyclopropane-1-carboxamide has a molecular weight of 612.71 g/mol, XLogP of 3.37, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2S)-1-amino-N-(benzenesulfonyl)-2-ethenyl-2-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 68613651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).