trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide

C32H38N4O6S2 — CID 158331667

About trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide

trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide (PubChem CID 158331667) has the molecular formula C32H38N4O6S2 and a molecular weight of 638.81 g/mol. Its IUPAC name is trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide
• PubChem CID: 158331667
• Molecular Formula: C32H38N4O6S2
• Molecular Weight: 638.81 g/mol
• Exact Mass: 638.22
• IUPAC Name: trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)CN1)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C32H38N4O6S2/c1-6-19-13-32(19,31(38)36-44(39,40)21-7-8-21)14-26(37)23-11-20(15-33-23)42-28-12-24(30-35-25(16-43-30)17(2)3)34-29-18(4)27(41-5)10-9-22(28)29/h6,9-10,12,16-17,19-21,23,33H,1,7-8,11,13-15H2,2-5H3,(H,36,38)/t19-,20-,23+,32-/m1/s1
• InChIKey: OLLKEPKYIVQWRO-YXXJANOCSA-N
• XLogP: 4.67
• TPSA: 136.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.81
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide (CID 158331667) is trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-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,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)CN1)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide?

The InChIKey is OLLKEPKYIVQWRO-YXXJANOCSA-N. The full InChI is InChI=1S/C32H38N4O6S2/c1-6-19-13-32(19,31(38)36-44(39,40)21-7-8-21)14-26(37)23-11-20(15-33-23)42-28-12-24(30-35-25(16-43-30)17(2)3)34-29-18(4)27(41-5)10-9-22(28)29/h6,9-10,12,16-17,19-21,23,33H,1,7-8,11,13-15H2,2-5H3,(H,36,38)/t19-,20-,23+,32-/m1/s1.

What are the key properties of trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide?

trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide has a molecular weight of 638.81 g/mol, XLogP of 4.67, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 158331667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).