tert-butyl N-[(2S)-1-[(2S,3S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide;hydrochloride

C88H121ClN10O19S4 — CID 162118238

About tert-butyl N-[(2S)-1-[(2S,3S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide;hydrochloride

tert-butyl N-[(2S)-1-[(2S,3S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide;hydrochloride (PubChem CID 162118238) has the molecular formula C88H121ClN10O19S4 and a molecular weight of 1786.71 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,3S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,3S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide;hydrochloride
• PubChem CID: 162118238
• Molecular Formula: C88H121ClN10O19S4
• Molecular Weight: 1786.71 g/mol
• Exact Mass: 1784.74
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,3S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide;hydrochloride
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1[C@H](C)[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@H]1NC[C@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)[C@H]1C)C(=O)NS(=O)(=O)C1CC1.CC(C)(C)OC(=O)N[C@H](C(=O)O)C(C)(C)C.Cl
• InChI: InChI=1S/C44H59N5O9S2.C33H40N4O6S2.C11H21NO4.ClH/c1-13-26-19-44(26,40(52)48-60(54,55)27-14-15-27)20-31(50)36-25(5)34(21-49(36)39(51)37(42(6,7)8)47-41(53)58-43(9,10)11)57-33-18-29(38-46-30(22-59-38)23(2)3)45-35-24(4)32(56-12)17-16-28(33)35;1-7-20-13-33(20,32(39)37-45(40,41)21-8-9-21)14-25(38)30-19(5)28(15-34-30)43-27-12-23(31-36-24(16-44-31)17(2)3)35-29-18(4)26(42-6)11-10-22(27)29;1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6;/h13,16-18,22-23,25-27,34,36-37H,1,14-15,19-21H2,2-12H3,(H,47,53)(H,48,52);7,10-12,16-17,19-21,28,30,34H,1,8-9,13-15H2,2-6H3,(H,37,39);7H,1-6H3,(H,12,15)(H,13,14);1H/t25-,26-,34+,36+,37-,44-;19-,20-,28+,30+,33-;7-;/m111./s1
• InChIKey: BWBZKJNMUQISLJ-QDFOVBKFSA-N
• XLogP: 14.44
• TPSA: 395.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1786.71
LogP ≤ 5	14.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,3S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide;hydrochloride?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,3S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide;hydrochloride (CID 162118238) is tert-butyl N-[(2S)-1-[(2S,3S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide;hydrochloride.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,3S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide;hydrochloride?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,3S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide;hydrochloride is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1[C@H](C)[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@H]1NC[C@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)[C@H]1C)C(=O)NS(=O)(=O)C1CC1.CC(C)(C)OC(=O)N[C@H](C(=O)O)C(C)(C)C.Cl.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,3S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide;hydrochloride?

The InChIKey is BWBZKJNMUQISLJ-QDFOVBKFSA-N. The full InChI is InChI=1S/C44H59N5O9S2.C33H40N4O6S2.C11H21NO4.ClH/c1-13-26-19-44(26,40(52)48-60(54,55)27-14-15-27)20-31(50)36-25(5)34(21-49(36)39(51)37(42(6,7)8)47-41(53)58-43(9,10)11)57-33-18-29(38-46-30(22-59-38)23(2)3)45-35-24(4)32(56-12)17-16-28(33)35;1-7-20-13-33(20,32(39)37-45(40,41)21-8-9-21)14-25(38)30-19(5)28(15-34-30)43-27-12-23(31-36-24(16-44-31)17(2)3)35-29-18(4)26(42-6)11-10-22(27)29;1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6;/h13,16-18,22-23,25-27,34,36-37H,1,14-15,19-21H2,2-12H3,(H,47,53)(H,48,52);7,10-12,16-17,19-21,28,30,34H,1,8-9,13-15H2,2-6H3,(H,37,39);7H,1-6H3,(H,12,15)(H,13,14);1H/t25-,26-,34+,36+,37-,44-;19-,20-,28+,30+,33-;7-;/m111./s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,3S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide;hydrochloride?

tert-butyl N-[(2S)-1-[(2S,3S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide;hydrochloride has a molecular weight of 1786.71 g/mol, XLogP of 14.44, 28 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,3S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide;hydrochloride is sourced from PubChem (CID 162118238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).