sodium;trans-(1R,2S)-1-[[(2S,3S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,3S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydroxide

C68H91Cl2N8NaO17 — CID 159639534

About sodium;trans-(1R,2S)-1-[[(2S,3S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,3S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydroxide

sodium;trans-(1R,2S)-1-[[(2S,3S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,3S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydroxide (PubChem CID 159639534) has the molecular formula C68H91Cl2N8NaO17 and a molecular weight of 1386.41 g/mol. Its IUPAC name is sodium;trans-(1R,2S)-1-[[(2S,3S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,3S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydroxide.

Molecular Properties

• Compound Name: sodium;trans-(1R,2S)-1-[[(2S,3S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,3S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydroxide
• PubChem CID: 159639534
• Molecular Formula: C68H91Cl2N8NaO17
• Molecular Weight: 1386.41 g/mol
• Exact Mass: 1384.58
• IUPAC Name: sodium;trans-(1R,2S)-1-[[(2S,3S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,3S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydroxide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1[C@H](C)[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1[C@H](C)[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OCC.[Na+].[OH-]
• InChI: InChI=1S/C35H47ClN4O8.C33H43ClN4O8.Na.H2O/c1-11-20-16-35(20,31(43)46-12-2)39-28(41)26-19(3)25(47-29-23-15-21(36)13-14-22(23)24(45-10)17-37-29)18-40(26)30(42)27(33(4,5)6)38-32(44)48-34(7,8)9;1-10-18-14-33(18,29(41)42)37-26(39)24-17(2)23(45-27-21-13-19(34)11-12-20(21)22(44-9)15-35-27)16-38(24)28(40)25(31(3,4)5)36-30(43)46-32(6,7)8;;/h11,13-15,17,19-20,25-27H,1,12,16,18H2,2-10H3,(H,38,44)(H,39,41);10-13,15,17-18,23-25H,1,14,16H2,2-9H3,(H,36,43)(H,37,39)(H,41,42);;1H2/q;;+1;/p-1/t19-,20-,25+,26+,27-,35-;17-,18-,23+,24+,25-,33-;;/m11../s1
• InChIKey: MQEDFIJIQLFDPN-SOCRISAZSA-M
• XLogP: 6.46
• TPSA: 331.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1386.41
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;trans-(1R,2S)-1-[[(2S,3S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,3S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydroxide?

The IUPAC name of sodium;trans-(1R,2S)-1-[[(2S,3S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,3S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydroxide (CID 159639534) is sodium;trans-(1R,2S)-1-[[(2S,3S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,3S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydroxide.

What is the SMILES notation for sodium;trans-(1R,2S)-1-[[(2S,3S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,3S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydroxide?

The canonical SMILES for sodium;trans-(1R,2S)-1-[[(2S,3S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,3S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydroxide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1[C@H](C)[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)O.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1[C@H](C)[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OCC.[Na+].[OH-].

What is the InChIKey of sodium;trans-(1R,2S)-1-[[(2S,3S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,3S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydroxide?

The InChIKey is MQEDFIJIQLFDPN-SOCRISAZSA-M. The full InChI is InChI=1S/C35H47ClN4O8.C33H43ClN4O8.Na.H2O/c1-11-20-16-35(20,31(43)46-12-2)39-28(41)26-19(3)25(47-29-23-15-21(36)13-14-22(23)24(45-10)17-37-29)18-40(26)30(42)27(33(4,5)6)38-32(44)48-34(7,8)9;1-10-18-14-33(18,29(41)42)37-26(39)24-17(2)23(45-27-21-13-19(34)11-12-20(21)22(44-9)15-35-27)16-38(24)28(40)25(31(3,4)5)36-30(43)46-32(6,7)8;;/h11,13-15,17,19-20,25-27H,1,12,16,18H2,2-10H3,(H,38,44)(H,39,41);10-13,15,17-18,23-25H,1,14,16H2,2-9H3,(H,36,43)(H,37,39)(H,41,42);;1H2/q;;+1;/p-1/t19-,20-,25+,26+,27-,35-;17-,18-,23+,24+,25-,33-;;/m11../s1.

What are the key properties of sodium;trans-(1R,2S)-1-[[(2S,3S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,3S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydroxide?

sodium;trans-(1R,2S)-1-[[(2S,3S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,3S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydroxide has a molecular weight of 1386.41 g/mol, XLogP of 6.46, 19 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;trans-(1R,2S)-1-[[(2S,3S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-1-[[(2S,3S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;hydroxide is sourced from PubChem (CID 159639534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).