trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-1-[(2S,3S)-3-ethoxy-2-methylbutanoyl]-4-(3-phenylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide

C37H43N3O7S — CID 147199066

About trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-1-[(2S,3S)-3-ethoxy-2-methylbutanoyl]-4-(3-phenylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide

trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-1-[(2S,3S)-3-ethoxy-2-methylbutanoyl]-4-(3-phenylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide (PubChem CID 147199066) has the molecular formula C37H43N3O7S and a molecular weight of 673.83 g/mol. Its IUPAC name is trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-1-[(2S,3S)-3-ethoxy-2-methylbutanoyl]-4-(3-phenylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-1-[(2S,3S)-3-ethoxy-2-methylbutanoyl]-4-(3-phenylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide
• PubChem CID: 147199066
• Molecular Formula: C37H43N3O7S
• Molecular Weight: 673.83 g/mol
• Exact Mass: 673.28
• IUPAC Name: trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-1-[(2S,3S)-3-ethoxy-2-methylbutanoyl]-4-(3-phenylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1CC(Oc2nc(-c3ccccc3)cc3ccccc23)CN1C(=O)[C@@H](C)[C@H](C)OCC)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C37H43N3O7S/c1-5-27-20-37(27,36(43)39-48(44,45)29-16-17-29)21-33(41)32-19-28(22-40(32)35(42)23(3)24(4)46-6-2)47-34-30-15-11-10-14-26(30)18-31(38-34)25-12-8-7-9-13-25/h5,7-15,18,23-24,27-29,32H,1,6,16-17,19-22H2,2-4H3,(H,39,43)/t23-,24-,27+,28?,32-,37+/m0/s1
• InChIKey: CCYLYXQMSHWFHA-QWYJJYMDSA-N
• XLogP: 5.07
• TPSA: 131.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.83
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-2-ethenyl-1-[2-[(2S)-1-[(2S,3S)-3-ethoxy-2-methylbutanoyl]-4-(3-phenylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-1-[(2S,3S)-3-ethoxy-2-methylbutanoyl]-4-(3-phenylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide (CID 147199066) is trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-1-[(2S,3S)-3-ethoxy-2-methylbutanoyl]-4-(3-phenylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-1-[(2S,3S)-3-ethoxy-2-methylbutanoyl]-4-(3-phenylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-1-[(2S,3S)-3-ethoxy-2-methylbutanoyl]-4-(3-phenylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1CC(Oc2nc(-c3ccccc3)cc3ccccc23)CN1C(=O)[C@@H](C)[C@H](C)OCC)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-1-[(2S,3S)-3-ethoxy-2-methylbutanoyl]-4-(3-phenylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide?

The InChIKey is CCYLYXQMSHWFHA-QWYJJYMDSA-N. The full InChI is InChI=1S/C37H43N3O7S/c1-5-27-20-37(27,36(43)39-48(44,45)29-16-17-29)21-33(41)32-19-28(22-40(32)35(42)23(3)24(4)46-6-2)47-34-30-15-11-10-14-26(30)18-31(38-34)25-12-8-7-9-13-25/h5,7-15,18,23-24,27-29,32H,1,6,16-17,19-22H2,2-4H3,(H,39,43)/t23-,24-,27+,28?,32-,37+/m0/s1.

What are the key properties of trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-1-[(2S,3S)-3-ethoxy-2-methylbutanoyl]-4-(3-phenylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide?

trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-1-[(2S,3S)-3-ethoxy-2-methylbutanoyl]-4-(3-phenylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide has a molecular weight of 673.83 g/mol, XLogP of 5.07, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-1-[(2S,3S)-3-ethoxy-2-methylbutanoyl]-4-(3-phenylisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 147199066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).