methane;bis(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-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]methyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C135H152Cl3N13O22S8 — CID 160583218

About methane;bis(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-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]methyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

methane;bis(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-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]methyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 160583218) has the molecular formula C135H152Cl3N13O22S8 and a molecular weight of 2671.66 g/mol. Its IUPAC name is methane;bis(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-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]methyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: methane;bis(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-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]methyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 160583218
• Molecular Formula: C135H152Cl3N13O22S8
• Molecular Weight: 2671.66 g/mol
• Exact Mass: 2667.80
• IUPAC Name: methane;bis(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-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]methyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• SMILES: C.C.C.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)C(Cc1nc(-c2sc3ccccc3c2C)cs1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](Cc1nc(-c2cc(-c3ccccc3)no2)cs1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.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/C44H46ClN5O8S2.2C44H47ClN4O7S3.3CH4/c1-6-26-20-44(26,42(53)49-60(54,55)29-13-14-29)21-36(51)35-17-28(57-40-31-16-27(45)12-15-30(31)38(56-5)22-46-40)23-50(35)41(52)32(43(2,3)4)18-39-47-34(24-59-39)37-19-33(48-58-37)25-10-8-7-9-11-25;2*1-7-25-19-44(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;;;/h6-12,15-16,19,22,24,26,28-29,32,35H,1,13-14,17-18,20-21,23H2,2-5H3,(H,49,53);2*7-12,15-16,21,23,25,27-28,32,34H,1,13-14,17-20,22H2,2-6H3,(H,48,52);3*1H4/t26-,28-,32-,35+,44-;25-,27-,32?,34+,44-;25-,27-,32-,34+,44-;;;/m111.../s1
• InChIKey: RCBBTCUPPUSDAX-CUWQFABVSA-N
• XLogP: 26.71
• TPSA: 460.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 34
• Rotatable Bonds: 43
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2671.66
LogP ≤ 5	26.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;bis(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-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]methyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of methane;bis(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-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]methyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 160583218) is methane;bis(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-phenyl-1,2-oxazol-5-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 methane;bis(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-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]methyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for methane;bis(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-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]methyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is C.C.C.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)C(Cc1nc(-c2sc3ccccc3c2C)cs1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](Cc1nc(-c2cc(-c3ccccc3)no2)cs1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.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 methane;bis(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-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]methyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is RCBBTCUPPUSDAX-CUWQFABVSA-N. The full InChI is InChI=1S/C44H46ClN5O8S2.2C44H47ClN4O7S3.3CH4/c1-6-26-20-44(26,42(53)49-60(54,55)29-13-14-29)21-36(51)35-17-28(57-40-31-16-27(45)12-15-30(31)38(56-5)22-46-40)23-50(35)41(52)32(43(2,3)4)18-39-47-34(24-59-39)37-19-33(48-58-37)25-10-8-7-9-11-25;2*1-7-25-19-44(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;;;/h6-12,15-16,19,22,24,26,28-29,32,35H,1,13-14,17-18,20-21,23H2,2-5H3,(H,49,53);2*7-12,15-16,21,23,25,27-28,32,34H,1,13-14,17-20,22H2,2-6H3,(H,48,52);3*1H4/t26-,28-,32-,35+,44-;25-,27-,32?,34+,44-;25-,27-,32-,34+,44-;;;/m111.../s1.

What are the key properties of methane;bis(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-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]methyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

methane;bis(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-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]methyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 2671.66 g/mol, XLogP of 26.71, 43 rotatable bonds, 3 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for methane;bis(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-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]methyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 160583218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).