trans-(1R,2S)-1-[2-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide

C42H47ClN4O7S2 — CID 158751396

About trans-(1R,2S)-1-[2-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(5-methyl-4-phenyl-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-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (PubChem CID 158751396) has the molecular formula C42H47ClN4O7S2 and a molecular weight of 819.45 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-[(5-methyl-4-phenyl-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-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 158751396
• Molecular Formula: C42H47ClN4O7S2
• Molecular Weight: 819.45 g/mol
• Exact Mass: 818.26
• IUPAC Name: trans-(1R,2S)-1-[2-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(5-methyl-4-phenyl-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(-c2ccccc2)c(C)s1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C42H47ClN4O7S2/c1-7-26-20-42(26,40(50)46-56(51,52)29-14-15-29)21-34(48)33-18-28(54-38-31-17-27(43)13-16-30(31)35(53-6)22-44-38)23-47(33)39(49)32(41(3,4)5)19-36-45-37(24(2)55-36)25-11-9-8-10-12-25/h7-13,16-17,22,26,28-29,32-33H,1,14-15,18-21,23H2,2-6H3,(H,46,50)/t26-,28-,32-,33+,42-/m1/s1
• InChIKey: INNIVZNVVNXEAM-LDVRJMSXSA-N
• XLogP: 7.34
• TPSA: 144.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.45
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[(5-methyl-4-phenyl-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-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide (CID 158751396) is trans-(1R,2S)-1-[2-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(5-methyl-4-phenyl-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-[(5-methyl-4-phenyl-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-[(5-methyl-4-phenyl-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(-c2ccccc2)c(C)s1)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-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is INNIVZNVVNXEAM-LDVRJMSXSA-N. The full InChI is InChI=1S/C42H47ClN4O7S2/c1-7-26-20-42(26,40(50)46-56(51,52)29-14-15-29)21-34(48)33-18-28(54-38-31-17-27(43)13-16-30(31)35(53-6)22-44-38)23-47(33)39(49)32(41(3,4)5)19-36-45-37(24(2)55-36)25-11-9-8-10-12-25/h7-13,16-17,22,26,28-29,32-33H,1,14-15,18-21,23H2,2-6H3,(H,46,50)/t26-,28-,32-,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)-3,3-dimethyl-2-[(5-methyl-4-phenyl-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-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 819.45 g/mol, XLogP of 7.34, 14 rotatable bonds, 1 hydrogen bond donors, and 10 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-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)methyl]butanoyl]pyrrolidin-2-yl]-2-oxoethyl]-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 158751396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).