trans-(1R,2S)-1-[2-[(2S,4R)-4-[7,8-dimethyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide

C50H61FN4O6S2 — CID 58213287

About trans-(1R,2S)-1-[2-[(2S,4R)-4-[7,8-dimethyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide

trans-(1R,2S)-1-[2-[(2S,4R)-4-[7,8-dimethyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (PubChem CID 58213287) has the molecular formula C50H61FN4O6S2 and a molecular weight of 897.19 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(2S,4R)-4-[7,8-dimethyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[2-[(2S,4R)-4-[7,8-dimethyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
• PubChem CID: 58213287
• Molecular Formula: C50H61FN4O6S2
• Molecular Weight: 897.19 g/mol
• Exact Mass: 896.40
• IUPAC Name: trans-(1R,2S)-1-[2-[(2S,4R)-4-[7,8-dimethyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
• SMILES: C=CCCCCC[C@H](Cc1ccc(C)c(F)c1)C(=O)N1C[C@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(C)ccc23)C[C@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C=C
• InChI: InChI=1S/C50H61FN4O6S2/c1-9-11-12-13-14-15-35(22-34-18-16-32(6)39(51)23-34)47(57)55-28-37(24-42(55)43(56)27-50(26-36(50)10-2)48(58)54-63(59,60)49(8)20-21-49)61-44-25-40(46-53-41(29-62-46)30(3)4)52-45-33(7)31(5)17-19-38(44)45/h9-10,16-19,23,25,29-30,35-37,42H,1-2,11-15,20-22,24,26-28H2,3-8H3,(H,54,58)/t35-,36-,37-,42+,50-/m1/s1
• InChIKey: APXRNCULMPTTLZ-UJSOQKQLSA-N
• XLogP: 10.04
• TPSA: 135.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.19
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[2-[(2S,4R)-4-[7,8-dimethyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2S)-1-[2-[(2S,4R)-4-[7,8-dimethyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (CID 58213287) is trans-(1R,2S)-1-[2-[(2S,4R)-4-[7,8-dimethyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2S)-1-[2-[(2S,4R)-4-[7,8-dimethyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2S)-1-[2-[(2S,4R)-4-[7,8-dimethyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is C=CCCCCC[C@H](Cc1ccc(C)c(F)c1)C(=O)N1C[C@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(C)ccc23)C[C@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C=C.

What is the InChIKey of trans-(1R,2S)-1-[2-[(2S,4R)-4-[7,8-dimethyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The InChIKey is APXRNCULMPTTLZ-UJSOQKQLSA-N. The full InChI is InChI=1S/C50H61FN4O6S2/c1-9-11-12-13-14-15-35(22-34-18-16-32(6)39(51)23-34)47(57)55-28-37(24-42(55)43(56)27-50(26-36(50)10-2)48(58)54-63(59,60)49(8)20-21-49)61-44-25-40(46-53-41(29-62-46)30(3)4)52-45-33(7)31(5)17-19-38(44)45/h9-10,16-19,23,25,29-30,35-37,42H,1-2,11-15,20-22,24,26-28H2,3-8H3,(H,54,58)/t35-,36-,37-,42+,50-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[2-[(2S,4R)-4-[7,8-dimethyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

trans-(1R,2S)-1-[2-[(2S,4R)-4-[7,8-dimethyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide has a molecular weight of 897.19 g/mol, XLogP of 10.04, 20 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)-4-[7,8-dimethyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 58213287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).