(2S)-3-hydroxy-2,3-dimethylbutanoic acid;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-1-[(2S)-3-hydroxy-2,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide

C62H80N6O17S2 — CID 160645122

About (2S)-3-hydroxy-2,3-dimethylbutanoic acid;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-1-[(2S)-3-hydroxy-2,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide

(2S)-3-hydroxy-2,3-dimethylbutanoic acid;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-1-[(2S)-3-hydroxy-2,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide (PubChem CID 160645122) has the molecular formula C62H80N6O17S2 and a molecular weight of 1245.48 g/mol. Its IUPAC name is (2S)-3-hydroxy-2,3-dimethylbutanoic acid;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-1-[(2S)-3-hydroxy-2,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-3-hydroxy-2,3-dimethylbutanoic acid;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-1-[(2S)-3-hydroxy-2,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide
• PubChem CID: 160645122
• Molecular Formula: C62H80N6O17S2
• Molecular Weight: 1245.48 g/mol
• Exact Mass: 1244.50
• IUPAC Name: (2S)-3-hydroxy-2,3-dimethylbutanoic acid;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-1-[(2S)-3-hydroxy-2,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1CC(Oc2nccc3cc(OC)ccc23)CN1)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1CC(Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](C)C(C)(C)O)C(=O)NS(=O)(=O)C1CC1.C[C@H](C(=O)O)C(C)(C)O
• InChI: InChI=1S/C31H39N3O8S.C25H29N3O6S.C6H12O3/c1-6-20-15-31(20,29(37)33-43(39,40)23-8-9-23)16-26(35)25-14-22(17-34(25)28(36)18(2)30(3,4)38)42-27-24-10-7-21(41-5)13-19(24)11-12-32-27;1-3-16-12-25(16,24(30)28-35(31,32)19-5-6-19)13-22(29)21-11-18(14-27-21)34-23-20-7-4-17(33-2)10-15(20)8-9-26-23;1-4(5(7)8)6(2,3)9/h6-7,10-13,18,20,22-23,25,38H,1,8-9,14-17H2,2-5H3,(H,33,37);3-4,7-10,16,18-19,21,27H,1,5-6,11-14H2,2H3,(H,28,30);4,9H,1-3H3,(H,7,8)/t18-,20-,22?,25+,31-;16-,18?,21+,25-;4-/m111/s1
• InChIKey: RJRMTGJWGZIWQZ-XUPHLQANSA-N
• XLogP: 5.35
• TPSA: 333.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1245.48
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2,3-dimethylbutanoic acid;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-1-[(2S)-3-hydroxy-2,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide?

The IUPAC name of (2S)-3-hydroxy-2,3-dimethylbutanoic acid;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-1-[(2S)-3-hydroxy-2,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide (CID 160645122) is (2S)-3-hydroxy-2,3-dimethylbutanoic acid;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-1-[(2S)-3-hydroxy-2,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide.

What is the SMILES notation for (2S)-3-hydroxy-2,3-dimethylbutanoic acid;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-1-[(2S)-3-hydroxy-2,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide?

The canonical SMILES for (2S)-3-hydroxy-2,3-dimethylbutanoic acid;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-1-[(2S)-3-hydroxy-2,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1CC(Oc2nccc3cc(OC)ccc23)CN1)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1CC(Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](C)C(C)(C)O)C(=O)NS(=O)(=O)C1CC1.C[C@H](C(=O)O)C(C)(C)O.

What is the InChIKey of (2S)-3-hydroxy-2,3-dimethylbutanoic acid;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-1-[(2S)-3-hydroxy-2,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide?

The InChIKey is RJRMTGJWGZIWQZ-XUPHLQANSA-N. The full InChI is InChI=1S/C31H39N3O8S.C25H29N3O6S.C6H12O3/c1-6-20-15-31(20,29(37)33-43(39,40)23-8-9-23)16-26(35)25-14-22(17-34(25)28(36)18(2)30(3,4)38)42-27-24-10-7-21(41-5)13-19(24)11-12-32-27;1-3-16-12-25(16,24(30)28-35(31,32)19-5-6-19)13-22(29)21-11-18(14-27-21)34-23-20-7-4-17(33-2)10-15(20)8-9-26-23;1-4(5(7)8)6(2,3)9/h6-7,10-13,18,20,22-23,25,38H,1,8-9,14-17H2,2-5H3,(H,33,37);3-4,7-10,16,18-19,21,27H,1,5-6,11-14H2,2H3,(H,28,30);4,9H,1-3H3,(H,7,8)/t18-,20-,22?,25+,31-;16-,18?,21+,25-;4-/m111/s1.

What are the key properties of (2S)-3-hydroxy-2,3-dimethylbutanoic acid;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-1-[(2S)-3-hydroxy-2,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide?

(2S)-3-hydroxy-2,3-dimethylbutanoic acid;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-1-[(2S)-3-hydroxy-2,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide has a molecular weight of 1245.48 g/mol, XLogP of 5.35, 24 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-hydroxy-2,3-dimethylbutanoic acid;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-1-[(2S)-3-hydroxy-2,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 160645122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).