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

C40H53N5O7S2 — CID 161138805

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

trans-(1R,2S)-1-[2-[(2S,3S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (PubChem CID 161138805) has the molecular formula C40H53N5O7S2 and a molecular weight of 780.03 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(2S,3S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[2-[(2S,3S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
• PubChem CID: 161138805
• Molecular Formula: C40H53N5O7S2
• Molecular Weight: 780.03 g/mol
• Exact Mass: 779.34
• IUPAC Name: trans-(1R,2S)-1-[2-[(2S,3S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1[C@H](C)[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)CN1C(=O)C(N)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1
• InChI: InChI=1S/C40H53N5O7S2/c1-11-24-17-40(24,37(48)44-54(49,50)39(9)14-15-39)18-28(46)33-23(5)31(19-45(33)36(47)34(41)38(6,7)8)52-30-16-26(35-43-27(20-53-35)21(2)3)42-32-22(4)29(51-10)13-12-25(30)32/h11-13,16,20-21,23-24,31,33-34H,1,14-15,17-19,41H2,2-10H3,(H,44,48)/t23-,24-,31+,33+,34?,40-/m1/s1
• InChIKey: JJIMPIIGIGFFBB-PPTABZJBSA-N
• XLogP: 5.92
• TPSA: 170.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.03
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of trans-(1R,2S)-1-[2-[(2S,3S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide (CID 161138805) is trans-(1R,2S)-1-[2-[(2S,3S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide.

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

The canonical SMILES for trans-(1R,2S)-1-[2-[(2S,3S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1[C@H](C)[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)CN1C(=O)C(N)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1.

What is the InChIKey of trans-(1R,2S)-1-[2-[(2S,3S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide?

The InChIKey is JJIMPIIGIGFFBB-PPTABZJBSA-N. The full InChI is InChI=1S/C40H53N5O7S2/c1-11-24-17-40(24,37(48)44-54(49,50)39(9)14-15-39)18-28(46)33-23(5)31(19-45(33)36(47)34(41)38(6,7)8)52-30-16-26(35-43-27(20-53-35)21(2)3)42-32-22(4)29(51-10)13-12-25(30)32/h11-13,16,20-21,23-24,31,33-34H,1,14-15,17-19,41H2,2-10H3,(H,44,48)/t23-,24-,31+,33+,34?,40-/m1/s1.

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

trans-(1R,2S)-1-[2-[(2S,3S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide has a molecular weight of 780.03 g/mol, XLogP of 5.92, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[2-[(2S,3S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-2-yl]-2-oxoethyl]-2-ethenyl-N-(1-methylcyclopropyl)sulfonylcyclopropane-1-carboxamide is sourced from PubChem (CID 161138805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).