[1-(dimethylamino)-2-methylpropan-2-yl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopropyl) sulfamate;3,3,5,5-tetramethyl-1,3-oxazolidin-3-ium-2-one;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[1-(dimethylamino)-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-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-ethylcyclopropane-1-carboxylate;chloride

C117H176ClN17O31S2 — CID 160838648

IUPAC[1-(dimethylamino)-2-methylpropan-2-yl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopropyl) sulfamate;3,3,5,5-tetramethyl-1,3-oxazolidin-3-ium-2-one;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[1-(dimethylamino)-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-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-ethylcyclopropane-1-carboxylate;chloride
SMILESCC1(C)C[N+](C)(C)C(=O)O1.CC1(OS(N)(=O)=O)CC1.CC[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)OC.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)CN(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)CN(C)C)C(C)(C)C)C(=O)OC.[Cl-]
InChIInChI=1S/C38H56N6O10S.C35H51N5O8.C33H46N4O8.C7H14NO2.C4H9NO3S.ClH/c1-11-24-20-38(24,33(47)42-55(49,50)54-37(7)15-16-37)41-30(45)28-19-26(52-31-27-13-12-25(51-10)18-23(27)14-17-39-31)21-44(28)32(46)29(35(2,3)4)40-34(48)53-36(5,6)22-43(8)9;1-11-22-18-35(22,31(43)46-10)38-28(41)26-17-24(47-29-25-13-12-23(45-9)16-21(25)14-15-36-29)19-40(26)30(42)27(33(2,3)4)37-32(44)48-34(5,6)20-39(7)8;1-10-20-17-33(20,29(40)43-9)36-26(38)24-16-22(44-27-23-12-11-21(42-8)15-19(23)13-14-34-27)18-37(24)28(39)25(31(2,3)4)35-30(41)45-32(5,6)7;1-7(2)5-8(3,4)6(9)10-7;1-4(2-3-4)8-9(5,6)7;/h12-14,17-18,24,26,28-29H,11,15-16,19-22H2,1-10H3,(H,40,48)(H,41,45)(H,42,47);12-16,22,24,26-27H,11,17-20H2,1-10H3,(H,37,44)(H,38,41);11-15,20,22,24-25H,10,16-18H2,1-9H3,(H,35,41)(H,36,38);5H2,1-4H3;2-3H2,1H3,(H2,5,6,7);1H/q;;;+1;;/p-1/t24-,26-,28+,29-,38-;22-,24-,26+,27-,35-;20-,22-,24+,25-,33-;;;/m111.../s1
InChIKeySNNOIXZMJIMCKJ-CEASCEROSA-M
MW2416.37 g/mol
LogP8.56
Rot. Bonds38

About [1-(dimethylamino)-2-methylpropan-2-yl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopropyl) sulfamate;3,3,5,5-tetramethyl-1,3-oxazolidin-3-ium-2-one;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[1-(dimethylamino)-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-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-ethylcyclopropane-1-carboxylate;chloride

[1-(dimethylamino)-2-methylpropan-2-yl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopropyl) sulfamate;3,3,5,5-tetramethyl-1,3-oxazolidin-3-ium-2-one;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[1-(dimethylamino)-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-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-ethylcyclopropane-1-carboxylate;chloride (PubChem CID 160838648) has the molecular formula C117H176ClN17O31S2 and a molecular weight of 2416.37 g/mol. Its IUPAC name is [1-(dimethylamino)-2-methylpropan-2-yl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopropyl) sulfamate;3,3,5,5-tetramethyl-1,3-oxazolidin-3-ium-2-one;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[1-(dimethylamino)-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-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-ethylcyclopropane-1-carboxylate;chloride.

Molecular Properties

Compound Name[1-(dimethylamino)-2-methylpropan-2-yl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopropyl) sulfamate;3,3,5,5-tetramethyl-1,3-oxazolidin-3-ium-2-one;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[1-(dimethylamino)-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-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-ethylcyclopropane-1-carboxylate;chloride
PubChem CID160838648
Molecular FormulaC117H176ClN17O31S2
Molecular Weight2416.37 g/mol
Exact Mass2414.18
IUPAC Name[1-(dimethylamino)-2-methylpropan-2-yl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopropyl) sulfamate;3,3,5,5-tetramethyl-1,3-oxazolidin-3-ium-2-one;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[1-(dimethylamino)-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-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-ethylcyclopropane-1-carboxylate;chloride
SMILESCC1(C)C[N+](C)(C)C(=O)O1.CC1(OS(N)(=O)=O)CC1.CC[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)OC.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)CN(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)CN(C)C)C(C)(C)C)C(=O)OC.[Cl-]
InChIInChI=1S/C38H56N6O10S.C35H51N5O8.C33H46N4O8.C7H14NO2.C4H9NO3S.ClH/c1-11-24-20-38(24,33(47)42-55(49,50)54-37(7)15-16-37)41-30(45)28-19-26(52-31-27-13-12-25(51-10)18-23(27)14-17-39-31)21-44(28)32(46)29(35(2,3)4)40-34(48)53-36(5,6)22-43(8)9;1-11-22-18-35(22,31(43)46-10)38-28(41)26-17-24(47-29-25-13-12-23(45-9)16-21(25)14-15-36-29)19-40(26)30(42)27(33(2,3)4)37-32(44)48-34(5,6)20-39(7)8;1-10-20-17-33(20,29(40)43-9)36-26(38)24-16-22(44-27-23-12-11-21(42-8)15-19(23)13-14-34-27)18-37(24)28(39)25(31(2,3)4)35-30(41)45-32(5,6)7;1-7(2)5-8(3,4)6(9)10-7;1-4(2-3-4)8-9(5,6)7;/h12-14,17-18,24,26,28-29H,11,15-16,19-22H2,1-10H3,(H,40,48)(H,41,45)(H,42,47);12-16,22,24,26-27H,11,17-20H2,1-10H3,(H,37,44)(H,38,41);11-15,20,22,24-25H,10,16-18H2,1-9H3,(H,35,41)(H,36,38);5H2,1-4H3;2-3H2,1H3,(H2,5,6,7);1H/q;;;+1;;/p-1/t24-,26-,28+,29-,38-;22-,24-,26+,27-,35-;20-,22-,24+,25-,33-;;;/m111.../s1
InChIKeySNNOIXZMJIMCKJ-CEASCEROSA-M
XLogP8.56
TPSA584.51 Ų
H-Bond Donors8
H-Bond Acceptors36
Rotatable Bonds38
Heavy Atoms168
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002416.37
LogP ≤ 58.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [1-(dimethylamino)-2-methylpropan-2-yl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopropyl) sulfamate;3,3,5,5-tetramethyl-1,3-oxazolidin-3-ium-2-one;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[1-(dimethylamino)-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-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-ethylcyclopropane-1-carboxylate;chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [1-(dimethylamino)-2-methylpropan-2-yl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopropyl) sulfamate;3,3,5,5-tetramethyl-1,3-oxazolidin-3-ium-2-one;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[1-(dimethylamino)-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-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-ethylcyclopropane-1-carboxylate;chloride?
The IUPAC name of [1-(dimethylamino)-2-methylpropan-2-yl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopropyl) sulfamate;3,3,5,5-tetramethyl-1,3-oxazolidin-3-ium-2-one;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[1-(dimethylamino)-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-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-ethylcyclopropane-1-carboxylate;chloride (CID 160838648) is [1-(dimethylamino)-2-methylpropan-2-yl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopropyl) sulfamate;3,3,5,5-tetramethyl-1,3-oxazolidin-3-ium-2-one;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[1-(dimethylamino)-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-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-ethylcyclopropane-1-carboxylate;chloride.
What is the SMILES notation for [1-(dimethylamino)-2-methylpropan-2-yl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopropyl) sulfamate;3,3,5,5-tetramethyl-1,3-oxazolidin-3-ium-2-one;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[1-(dimethylamino)-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-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-ethylcyclopropane-1-carboxylate;chloride?
The canonical SMILES for [1-(dimethylamino)-2-methylpropan-2-yl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopropyl) sulfamate;3,3,5,5-tetramethyl-1,3-oxazolidin-3-ium-2-one;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[1-(dimethylamino)-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-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-ethylcyclopropane-1-carboxylate;chloride is CC1(C)C[N+](C)(C)C(=O)O1.CC1(OS(N)(=O)=O)CC1.CC[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)OC.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)CN(C)C)C(C)(C)C)C(=O)NS(=O)(=O)OC1(C)CC1.CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)CN(C)C)C(C)(C)C)C(=O)OC.[Cl-].
What is the InChIKey of [1-(dimethylamino)-2-methylpropan-2-yl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopropyl) sulfamate;3,3,5,5-tetramethyl-1,3-oxazolidin-3-ium-2-one;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[1-(dimethylamino)-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-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-ethylcyclopropane-1-carboxylate;chloride?
The InChIKey is SNNOIXZMJIMCKJ-CEASCEROSA-M. The full InChI is InChI=1S/C38H56N6O10S.C35H51N5O8.C33H46N4O8.C7H14NO2.C4H9NO3S.ClH/c1-11-24-20-38(24,33(47)42-55(49,50)54-37(7)15-16-37)41-30(45)28-19-26(52-31-27-13-12-25(51-10)18-23(27)14-17-39-31)21-44(28)32(46)29(35(2,3)4)40-34(48)53-36(5,6)22-43(8)9;1-11-22-18-35(22,31(43)46-10)38-28(41)26-17-24(47-29-25-13-12-23(45-9)16-21(25)14-15-36-29)19-40(26)30(42)27(33(2,3)4)37-32(44)48-34(5,6)20-39(7)8;1-10-20-17-33(20,29(40)43-9)36-26(38)24-16-22(44-27-23-12-11-21(42-8)15-19(23)13-14-34-27)18-37(24)28(39)25(31(2,3)4)35-30(41)45-32(5,6)7;1-7(2)5-8(3,4)6(9)10-7;1-4(2-3-4)8-9(5,6)7;/h12-14,17-18,24,26,28-29H,11,15-16,19-22H2,1-10H3,(H,40,48)(H,41,45)(H,42,47);12-16,22,24,26-27H,11,17-20H2,1-10H3,(H,37,44)(H,38,41);11-15,20,22,24-25H,10,16-18H2,1-9H3,(H,35,41)(H,36,38);5H2,1-4H3;2-3H2,1H3,(H2,5,6,7);1H/q;;;+1;;/p-1/t24-,26-,28+,29-,38-;22-,24-,26+,27-,35-;20-,22-,24+,25-,33-;;;/m111.../s1.
What are the key properties of [1-(dimethylamino)-2-methylpropan-2-yl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopropyl) sulfamate;3,3,5,5-tetramethyl-1,3-oxazolidin-3-ium-2-one;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[1-(dimethylamino)-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-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-ethylcyclopropane-1-carboxylate;chloride?
[1-(dimethylamino)-2-methylpropan-2-yl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopropyl) sulfamate;3,3,5,5-tetramethyl-1,3-oxazolidin-3-ium-2-one;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[1-(dimethylamino)-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-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-ethylcyclopropane-1-carboxylate;chloride has a molecular weight of 2416.37 g/mol, XLogP of 8.56, 38 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethylamino)-2-methylpropan-2-yl] N-[(2S)-1-[(2S,4R)-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(1-methylcyclopropyl) sulfamate;3,3,5,5-tetramethyl-1,3-oxazolidin-3-ium-2-one;trans-methyl (1R,2R)-1-[[(2S,4R)-1-[(2S)-2-[[1-(dimethylamino)-2-methylpropan-2-yl]oxycarbonylamino]-3,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate;trans-methyl (1R,2R)-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-ethylcyclopropane-1-carboxylate;chloride is sourced from PubChem (CID 160838648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).