potassium cyclopropylsulfonyl-[(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]azanide

C35H46KN5O9S — CID 131801083

About potassium cyclopropylsulfonyl-[(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]azanide

potassium cyclopropylsulfonyl-[(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]azanide (PubChem CID 131801083) has the molecular formula C35H46KN5O9S and a molecular weight of 751.94 g/mol. Its IUPAC name is potassium cyclopropylsulfonyl-[(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]azanide.

Molecular Properties

• Compound Name: potassium cyclopropylsulfonyl-[(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]azanide
• PubChem CID: 131801083
• Molecular Formula: C35H46KN5O9S
• Molecular Weight: 751.94 g/mol
• Exact Mass: 751.27
• IUPAC Name: potassium cyclopropylsulfonyl-[(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]azanide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1.[K+]
• InChI: InChI=1S/C35H47N5O9S.K/c1-9-21-18-35(21,31(43)39-50(45,46)24-11-12-24)38-28(41)26-17-23(48-29-25-13-10-22(47-8)16-20(25)14-15-36-29)19-40(26)30(42)27(33(2,3)4)37-32(44)49-34(5,6)7;/h9-10,13-16,21,23-24,26-27H,1,11-12,17-19H2,2-8H3,(H3,37,38,39,41,43,44);/q;+1/p-1/t21-,23-,26+,27-,35-;/m1./s1
• InChIKey: MWJDNZGZMHRFGB-LDXKOHLSSA-M
• XLogP: 0.99
• TPSA: 184.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	751.94
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	2
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 potassium cyclopropylsulfonyl-[(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]azanide?

The IUPAC name of potassium cyclopropylsulfonyl-[(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]azanide (CID 131801083) is potassium cyclopropylsulfonyl-[(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]azanide.

What is the SMILES notation for potassium cyclopropylsulfonyl-[(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]azanide?

The canonical SMILES for potassium cyclopropylsulfonyl-[(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]azanide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC1.[K+].

What is the InChIKey of potassium cyclopropylsulfonyl-[(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]azanide?

The InChIKey is MWJDNZGZMHRFGB-LDXKOHLSSA-M. The full InChI is InChI=1S/C35H47N5O9S.K/c1-9-21-18-35(21,31(43)39-50(45,46)24-11-12-24)38-28(41)26-17-23(48-29-25-13-10-22(47-8)16-20(25)14-15-36-29)19-40(26)30(42)27(33(2,3)4)37-32(44)49-34(5,6)7;/h9-10,13-16,21,23-24,26-27H,1,11-12,17-19H2,2-8H3,(H3,37,38,39,41,43,44);/q;+1/p-1/t21-,23-,26+,27-,35-;/m1./s1.

What are the key properties of potassium cyclopropylsulfonyl-[(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]azanide?

potassium cyclopropylsulfonyl-[(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]azanide has a molecular weight of 751.94 g/mol, XLogP of 0.99, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for potassium cyclopropylsulfonyl-[(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]azanide is sourced from PubChem (CID 131801083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).