trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-2-[2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide

C54H62F3N5O10S2 — CID 161295263

About trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-2-[2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide

trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-2-[2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide (PubChem CID 161295263) has the molecular formula C54H62F3N5O10S2 and a molecular weight of 1062.24 g/mol. Its IUPAC name is trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-2-[2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-2-[2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 161295263
• Molecular Formula: C54H62F3N5O10S2
• Molecular Weight: 1062.24 g/mol
• Exact Mass: 1061.39
• IUPAC Name: trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-2-[2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C54H62F3N5O10S2/c1-6-34-30-53(34,51(66)59-73(67,68)40-18-19-40)31-47(63)46-27-39(72-48-29-44(33-11-8-7-9-12-33)58-45-26-38(71-5)17-20-42(45)48)32-61(46)50(65)43(52(2,3)4)28-49(64)60-23-21-37(22-24-60)62(36-15-16-36)74(69,70)41-14-10-13-35(25-41)54(55,56)57/h6-14,17,20,25-26,29,34,36-37,39-40,43,46H,1,15-16,18-19,21-24,27-28,30-32H2,2-5H3,(H,59,66)/t34-,39-,43-,46+,53-/m1/s1
• InChIKey: VGWSLZKNAIQZSW-AQBIJBIASA-N
• XLogP: 7.93
• TPSA: 189.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.24
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-2-[2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-2-[2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide (CID 161295263) is trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-2-[2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-2-[2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-2-[2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-2-[2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is VGWSLZKNAIQZSW-AQBIJBIASA-N. The full InChI is InChI=1S/C54H62F3N5O10S2/c1-6-34-30-53(34,51(66)59-73(67,68)40-18-19-40)31-47(63)46-27-39(72-48-29-44(33-11-8-7-9-12-33)58-45-26-38(71-5)17-20-42(45)48)32-61(46)50(65)43(52(2,3)4)28-49(64)60-23-21-37(22-24-60)62(36-15-16-36)74(69,70)41-14-10-13-35(25-41)54(55,56)57/h6-14,17,20,25-26,29,34,36-37,39-40,43,46H,1,15-16,18-19,21-24,27-28,30-32H2,2-5H3,(H,59,66)/t34-,39-,43-,46+,53-/m1/s1.

What are the key properties of trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-2-[2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide?

trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-2-[2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 1062.24 g/mol, XLogP of 7.93, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-2-[2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 161295263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).