(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]-3-methylbut-3-enoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide

C39H38ClN7O7S2 — CID 87414839

About (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]-3-methylbut-3-enoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide

(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]-3-methylbut-3-enoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide (PubChem CID 87414839) has the molecular formula C39H38ClN7O7S2 and a molecular weight of 816.36 g/mol. Its IUPAC name is (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]-3-methylbut-3-enoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]-3-methylbut-3-enoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide
• PubChem CID: 87414839
• Molecular Formula: C39H38ClN7O7S2
• Molecular Weight: 816.36 g/mol
• Exact Mass: 815.20
• IUPAC Name: (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]-3-methylbut-3-enoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](Nc1nc(-c2ccc(C#N)cc2)cs1)C(=C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C39H38ClN7O7S2/c1-5-24-16-39(24,37(50)46-56(51,52)27-11-12-27)45-34(48)31-15-26(54-35-29-14-25(40)10-13-28(29)32(53-4)18-42-35)19-47(31)36(49)33(21(2)3)44-38-43-30(20-55-38)23-8-6-22(17-41)7-9-23/h5-10,13-14,18,20,24,26-27,31,33H,1-2,11-12,15-16,19H2,3-4H3,(H,43,44)(H,45,48)(H,46,50)/t24-,26-,31+,33+,39-/m1/s1
• InChIKey: UQKUBOWJQRRXAF-BUTSTFCFSA-N
• XLogP: 4.97
• TPSA: 192.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.36
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]-3-methylbut-3-enoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]-3-methylbut-3-enoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide (CID 87414839) is (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]-3-methylbut-3-enoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]-3-methylbut-3-enoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]-3-methylbut-3-enoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](Nc1nc(-c2ccc(C#N)cc2)cs1)C(=C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]-3-methylbut-3-enoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide?

The InChIKey is UQKUBOWJQRRXAF-BUTSTFCFSA-N. The full InChI is InChI=1S/C39H38ClN7O7S2/c1-5-24-16-39(24,37(50)46-56(51,52)27-11-12-27)45-34(48)31-15-26(54-35-29-14-25(40)10-13-28(29)32(53-4)18-42-35)19-47(31)36(49)33(21(2)3)44-38-43-30(20-55-38)23-8-6-22(17-41)7-9-23/h5-10,13-14,18,20,24,26-27,31,33H,1-2,11-12,15-16,19H2,3-4H3,(H,43,44)(H,45,48)(H,46,50)/t24-,26-,31+,33+,39-/m1/s1.

What are the key properties of (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]-3-methylbut-3-enoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]-3-methylbut-3-enoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide has a molecular weight of 816.36 g/mol, XLogP of 4.97, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]-3-methylbut-3-enoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 87414839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).