trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-cyclopropyl-4-oxo-4-piperidin-1-ylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C43H50N4O8S — CID 159127613

About trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-cyclopropyl-4-oxo-4-piperidin-1-ylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-cyclopropyl-4-oxo-4-piperidin-1-ylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 159127613) has the molecular formula C43H50N4O8S and a molecular weight of 782.96 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-cyclopropyl-4-oxo-4-piperidin-1-ylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-cyclopropyl-4-oxo-4-piperidin-1-ylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 159127613
• Molecular Formula: C43H50N4O8S
• Molecular Weight: 782.96 g/mol
• Exact Mass: 782.33
• IUPAC Name: trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-cyclopropyl-4-oxo-4-piperidin-1-ylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-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)N1CCCCC1)C1CC1)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C43H50N4O8S/c1-3-29-24-43(29,42(51)45-56(52,53)32-15-16-32)25-38(48)37-21-31(26-47(37)41(50)34(27-12-13-27)22-40(49)46-18-8-5-9-19-46)55-39-23-35(28-10-6-4-7-11-28)44-36-20-30(54-2)14-17-33(36)39/h3-4,6-7,10-11,14,17,20,23,27,29,31-32,34,37H,1,5,8-9,12-13,15-16,18-19,21-22,24-26H2,2H3,(H,45,51)/t29-,31-,34+,37+,43-/m1/s1
• InChIKey: KGMCXCUXQYADRP-PTGHIRCFSA-N
• XLogP: 5.45
• TPSA: 152.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.96
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
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 trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-cyclopropyl-4-oxo-4-piperidin-1-ylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-cyclopropyl-4-oxo-4-piperidin-1-ylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 159127613) is trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-cyclopropyl-4-oxo-4-piperidin-1-ylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

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

The canonical SMILES for trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-cyclopropyl-4-oxo-4-piperidin-1-ylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-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)N1CCCCC1)C1CC1)C(=O)NS(=O)(=O)C1CC1.

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

The InChIKey is KGMCXCUXQYADRP-PTGHIRCFSA-N. The full InChI is InChI=1S/C43H50N4O8S/c1-3-29-24-43(29,42(51)45-56(52,53)32-15-16-32)25-38(48)37-21-31(26-47(37)41(50)34(27-12-13-27)22-40(49)46-18-8-5-9-19-46)55-39-23-35(28-10-6-4-7-11-28)44-36-20-30(54-2)14-17-33(36)39/h3-4,6-7,10-11,14,17,20,23,27,29,31-32,34,37H,1,5,8-9,12-13,15-16,18-19,21-22,24-26H2,2H3,(H,45,51)/t29-,31-,34+,37+,43-/m1/s1.

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

trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-cyclopropyl-4-oxo-4-piperidin-1-ylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 782.96 g/mol, XLogP of 5.45, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-cyclopropyl-4-oxo-4-piperidin-1-ylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 159127613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).