(2S,3S)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoic acid;tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;bis((2S,3S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid);dihydrochloride

C95H148Cl2N12O29S2 — CID 160642898

About (2S,3S)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoic acid;tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;bis((2S,3S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid);dihydrochloride

(2S,3S)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoic acid;tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;bis((2S,3S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid);dihydrochloride (PubChem CID 160642898) has the molecular formula C95H148Cl2N12O29S2 and a molecular weight of 2057.32 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoic acid;tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;bis((2S,3S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid);dihydrochloride.

Molecular Properties

• Compound Name: (2S,3S)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoic acid;tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;bis((2S,3S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid);dihydrochloride
• PubChem CID: 160642898
• Molecular Formula: C95H148Cl2N12O29S2
• Molecular Weight: 2057.32 g/mol
• Exact Mass: 2054.93
• IUPAC Name: (2S,3S)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoic acid;tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;bis((2S,3S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid);dihydrochloride
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1)C(=O)NS(=O)(=O)C1CC1.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@H](C)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C[C@H](OC(C)(C)C)[C@H](N)C(=O)O.C[C@H](OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.C[C@H](OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.Cl.Cl
• InChI: InChI=1S/C37H51N5O10S.C24H28N4O6S.2C13H25NO5.C8H17NO3.2ClH/c1-10-23-19-37(23,33(45)41-53(47,48)26-12-13-26)40-30(43)28-18-25(50-31-27-14-11-24(49-9)17-22(27)15-16-38-31)20-42(28)32(44)29(21(2)51-35(3,4)5)39-34(46)52-36(6,7)8;1-3-15-12-24(15,23(30)28-35(31,32)18-5-6-18)27-21(29)20-11-17(13-26-20)34-22-19-7-4-16(33-2)10-14(19)8-9-25-22;2*1-8(18-12(2,3)4)9(10(15)16)14-11(17)19-13(5,6)7;1-5(6(9)7(10)11)12-8(2,3)4;;/h10-11,14-17,21,23,25-26,28-29H,1,12-13,18-20H2,2-9H3,(H,39,46)(H,40,43)(H,41,45);3-4,7-10,15,17-18,20,26H,1,5-6,11-13H2,2H3,(H,27,29)(H,28,30);2*8-9H,1-7H3,(H,14,17)(H,15,16);5-6H,9H2,1-4H3,(H,10,11);2*1H/t21-,23+,25+,28-,29-,37+;15-,17-,20+,24-;2*8-,9-;5-,6-;;/m01000../s1
• InChIKey: NDUWPJNXASORHP-LLAZFYJMSA-N
• XLogP: 10.16
• TPSA: 569.55 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 33
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2057.32
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

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 (2S,3S)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoic acid;tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;bis((2S,3S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid);dihydrochloride?

The IUPAC name of (2S,3S)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoic acid;tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;bis((2S,3S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid);dihydrochloride (CID 160642898) is (2S,3S)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoic acid;tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;bis((2S,3S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid);dihydrochloride.

What is the SMILES notation for (2S,3S)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoic acid;tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;bis((2S,3S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid);dihydrochloride?

The canonical SMILES for (2S,3S)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoic acid;tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;bis((2S,3S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid);dihydrochloride is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1)C(=O)NS(=O)(=O)C1CC1.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@H](C)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C[C@H](OC(C)(C)C)[C@H](N)C(=O)O.C[C@H](OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.C[C@H](OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)O.Cl.Cl.

What is the InChIKey of (2S,3S)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoic acid;tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;bis((2S,3S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid);dihydrochloride?

The InChIKey is NDUWPJNXASORHP-LLAZFYJMSA-N. The full InChI is InChI=1S/C37H51N5O10S.C24H28N4O6S.2C13H25NO5.C8H17NO3.2ClH/c1-10-23-19-37(23,33(45)41-53(47,48)26-12-13-26)40-30(43)28-18-25(50-31-27-14-11-24(49-9)17-22(27)15-16-38-31)20-42(28)32(44)29(21(2)51-35(3,4)5)39-34(46)52-36(6,7)8;1-3-15-12-24(15,23(30)28-35(31,32)18-5-6-18)27-21(29)20-11-17(13-26-20)34-22-19-7-4-16(33-2)10-14(19)8-9-25-22;2*1-8(18-12(2,3)4)9(10(15)16)14-11(17)19-13(5,6)7;1-5(6(9)7(10)11)12-8(2,3)4;;/h10-11,14-17,21,23,25-26,28-29H,1,12-13,18-20H2,2-9H3,(H,39,46)(H,40,43)(H,41,45);3-4,7-10,15,17-18,20,26H,1,5-6,11-13H2,2H3,(H,27,29)(H,28,30);2*8-9H,1-7H3,(H,14,17)(H,15,16);5-6H,9H2,1-4H3,(H,10,11);2*1H/t21-,23+,25+,28-,29-,37+;15-,17-,20+,24-;2*8-,9-;5-,6-;;/m01000../s1.

What are the key properties of (2S,3S)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoic acid;tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;bis((2S,3S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid);dihydrochloride?

(2S,3S)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoic acid;tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;bis((2S,3S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid);dihydrochloride has a molecular weight of 2057.32 g/mol, XLogP of 10.16, 33 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoic acid;tert-butyl N-[(2S,3S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;bis((2S,3S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid);dihydrochloride is sourced from PubChem (CID 160642898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).