trans-(1R,2S)-1-[2-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C42H47ClN4O8S2 — CID 159853572

About trans-(1R,2S)-1-[2-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

trans-(1R,2S)-1-[2-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 159853572) has the molecular formula C42H47ClN4O8S2 and a molecular weight of 835.44 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[2-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 159853572
• Molecular Formula: C42H47ClN4O8S2
• Molecular Weight: 835.44 g/mol
• Exact Mass: 834.25
• IUPAC Name: trans-(1R,2S)-1-[2-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](Cc1nc(-c2ccccc2OC)cs1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C42H47ClN4O8S2/c1-7-24-19-42(24,40(50)46-57(51,52)27-13-14-27)20-34(48)33-17-26(55-38-30-16-25(43)12-15-28(30)36(54-6)21-44-38)22-47(33)39(49)31(41(2,3)4)18-37-45-32(23-56-37)29-10-8-9-11-35(29)53-5/h7-12,15-16,21,23-24,26-27,31,33H,1,13-14,17-20,22H2,2-6H3,(H,46,50)/t24-,26-,31-,33+,42-/m1/s1
• InChIKey: NQFZUNZVYLDJCM-RALQUXAWSA-N
• XLogP: 7.04
• TPSA: 154.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.44
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
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,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2S)-1-[2-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 159853572) is trans-(1R,2S)-1-[2-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2S)-1-[2-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2S)-1-[2-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](Cc1nc(-c2ccccc2OC)cs1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of trans-(1R,2S)-1-[2-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is NQFZUNZVYLDJCM-RALQUXAWSA-N. The full InChI is InChI=1S/C42H47ClN4O8S2/c1-7-24-19-42(24,40(50)46-57(51,52)27-13-14-27)20-34(48)33-17-26(55-38-30-16-25(43)12-15-28(30)36(54-6)21-44-38)22-47(33)39(49)31(41(2,3)4)18-37-45-32(23-56-37)29-10-8-9-11-35(29)53-5/h7-12,15-16,21,23-24,26-27,31,33H,1,13-14,17-20,22H2,2-6H3,(H,46,50)/t24-,26-,31-,33+,42-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[2-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

trans-(1R,2S)-1-[2-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 835.44 g/mol, XLogP of 7.04, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[2-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 159853572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).