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

C50H62N4O7S2 — CID 58177199

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

trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2R)-2-[(4-methylphenyl)methyl]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (PubChem CID 58177199) has the molecular formula C50H62N4O7S2 and a molecular weight of 895.20 g/mol. Its IUPAC name is trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2R)-2-[(4-methylphenyl)methyl]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2R)-2-[(4-methylphenyl)methyl]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
• PubChem CID: 58177199
• Molecular Formula: C50H62N4O7S2
• Molecular Weight: 895.20 g/mol
• Exact Mass: 894.41
• IUPAC Name: trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2R)-2-[(4-methylphenyl)methyl]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
• SMILES: C=CCCCCC[C@H](Cc1ccc(C)cc1)C(=O)N1C[C@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)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/C50H62N4O7S2/c1-9-11-12-13-14-15-35(24-34-18-16-32(5)17-19-34)47(56)54-29-37(25-41(54)42(55)28-50(27-36(50)10-2)48(57)53-63(58,59)49(7)22-23-49)61-44-26-39(46-52-40(30-62-46)31(3)4)51-45-33(6)43(60-8)21-20-38(44)45/h9-10,16-21,26,30-31,35-37,41H,1-2,11-15,22-25,27-29H2,3-8H3,(H,53,57)/t35-,36-,37-,41+,50-/m1/s1
• InChIKey: USXBJAWLAQWRES-KTAZXQHUSA-N
• XLogP: 9.60
• TPSA: 144.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.20
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2R)-2-[(4-methylphenyl)methyl]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (CID 58177199) is trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2R)-2-[(4-methylphenyl)methyl]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.

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

The canonical SMILES for trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2R)-2-[(4-methylphenyl)methyl]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is C=CCCCCC[C@H](Cc1ccc(C)cc1)C(=O)N1C[C@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)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)-2-ethenyl-1-[2-[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2R)-2-[(4-methylphenyl)methyl]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The InChIKey is USXBJAWLAQWRES-KTAZXQHUSA-N. The full InChI is InChI=1S/C50H62N4O7S2/c1-9-11-12-13-14-15-35(24-34-18-16-32(5)17-19-34)47(56)54-29-37(25-41(54)42(55)28-50(27-36(50)10-2)48(57)53-63(58,59)49(7)22-23-49)61-44-26-39(46-52-40(30-62-46)31(3)4)51-45-33(6)43(60-8)21-20-38(44)45/h9-10,16-21,26,30-31,35-37,41H,1-2,11-15,22-25,27-29H2,3-8H3,(H,53,57)/t35-,36-,37-,41+,50-/m1/s1.

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

trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2R)-2-[(4-methylphenyl)methyl]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide has a molecular weight of 895.20 g/mol, XLogP of 9.60, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-2-ethenyl-1-[2-[(2S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-[(2R)-2-[(4-methylphenyl)methyl]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 58177199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).