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

C44H47ClN4O7S3 — CID 160583220

About trans-(1R,2S)-1-[2-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]methyl]butanoyl]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)-3,3-dimethyl-2-[[4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]methyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 160583220) has the molecular formula C44H47ClN4O7S3 and a molecular weight of 875.53 g/mol. Its IUPAC name is trans-(1R,2S)-1-[2-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]methyl]butanoyl]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)-3,3-dimethyl-2-[[4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]methyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 160583220
• Molecular Formula: C44H47ClN4O7S3
• Molecular Weight: 875.53 g/mol
• Exact Mass: 874.23
• IUPAC Name: trans-(1R,2S)-1-[2-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]methyl]butanoyl]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(-c2sc3ccccc3c2C)cs1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C44H47ClN4O7S3/c1-7-25-19-44(25,42(52)48-59(53,54)28-13-14-28)20-35(50)34-17-27(56-40-31-16-26(45)12-15-30(31)36(55-6)21-46-40)22-49(34)41(51)32(43(3,4)5)18-38-47-33(23-57-38)39-24(2)29-10-8-9-11-37(29)58-39/h7-12,15-16,21,23,25,27-28,32,34H,1,13-14,17-20,22H2,2-6H3,(H,48,52)/t25-,27-,32-,34+,44-/m1/s1
• InChIKey: GBBHHVXHKAFIKY-XMOPWOTPSA-N
• XLogP: 8.56
• TPSA: 144.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.53
LogP ≤ 5	8.56
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)-3,3-dimethyl-2-[[4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]methyl]butanoyl]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)-3,3-dimethyl-2-[[4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]methyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 160583220) is trans-(1R,2S)-1-[2-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]methyl]butanoyl]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)-3,3-dimethyl-2-[[4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]methyl]butanoyl]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)-3,3-dimethyl-2-[[4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]methyl]butanoyl]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(-c2sc3ccccc3c2C)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)-3,3-dimethyl-2-[[4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]methyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is GBBHHVXHKAFIKY-XMOPWOTPSA-N. The full InChI is InChI=1S/C44H47ClN4O7S3/c1-7-25-19-44(25,42(52)48-59(53,54)28-13-14-28)20-35(50)34-17-27(56-40-31-16-26(45)12-15-30(31)36(55-6)21-46-40)22-49(34)41(51)32(43(3,4)5)18-38-47-33(23-57-38)39-24(2)29-10-8-9-11-37(29)58-39/h7-12,15-16,21,23,25,27-28,32,34H,1,13-14,17-20,22H2,2-6H3,(H,48,52)/t25-,27-,32-,34+,44-/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)-3,3-dimethyl-2-[[4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]methyl]butanoyl]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)-3,3-dimethyl-2-[[4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]methyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 875.53 g/mol, XLogP of 8.56, 14 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)-3,3-dimethyl-2-[[4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]methyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 160583220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).