tert-butyl (2S,3S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-1-carboxylate;methane;1-methylcyclopropane-1-sulfonamide;trans-(1R,2S)-2-ethenyl-1-[[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

C77H104N10O17S4 — CID 159711694

About tert-butyl (2S,3S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-1-carboxylate;methane;1-methylcyclopropane-1-sulfonamide;trans-(1R,2S)-2-ethenyl-1-[[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

tert-butyl (2S,3S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-1-carboxylate;methane;1-methylcyclopropane-1-sulfonamide;trans-(1R,2S)-2-ethenyl-1-[[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 159711694) has the molecular formula C77H104N10O17S4 and a molecular weight of 1570.00 g/mol. Its IUPAC name is tert-butyl (2S,3S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-1-carboxylate;methane;1-methylcyclopropane-1-sulfonamide;trans-(1R,2S)-2-ethenyl-1-[[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl (2S,3S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-1-carboxylate;methane;1-methylcyclopropane-1-sulfonamide;trans-(1R,2S)-2-ethenyl-1-[[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
• PubChem CID: 159711694
• Molecular Formula: C77H104N10O17S4
• Molecular Weight: 1570.00 g/mol
• Exact Mass: 1568.65
• IUPAC Name: tert-butyl (2S,3S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-1-carboxylate;methane;1-methylcyclopropane-1-sulfonamide;trans-(1R,2S)-2-ethenyl-1-[[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
• SMILES: C.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1[C@H](C)[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1[C@H](C)[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)O.CC1(S(N)(=O)=O)CC1
• InChI: InChI=1S/C38H49N5O8S2.C34H42N4O7S.C4H9NO2S.CH4/c1-11-23-17-38(23,34(45)42-53(47,48)37(9)14-15-37)41-32(44)31-22(5)29(18-43(31)35(46)51-36(6,7)8)50-28-16-25(33-40-26(19-52-33)20(2)3)39-30-21(4)27(49-10)13-12-24(28)30;1-10-20-14-34(20,31(40)41)37-29(39)28-19(5)26(15-38(28)32(42)45-33(6,7)8)44-25-13-22(30-36-23(16-46-30)17(2)3)35-27-18(4)24(43-9)12-11-21(25)27;1-4(2-3-4)8(5,6)7;/h11-13,16,19-20,22-23,29,31H,1,14-15,17-18H2,2-10H3,(H,41,44)(H,42,45);10-13,16-17,19-20,26,28H,1,14-15H2,2-9H3,(H,37,39)(H,40,41);2-3H2,1H3,(H2,5,6,7);1H4/t22-,23-,29+,31+,38-;19-,20-,26+,28+,34-;;/m11../s1
• InChIKey: MYXNTTZCKJGNBQ-YPFHXXELSA-N
• XLogP: 12.27
• TPSA: 366.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1570.00
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-1-carboxylate;methane;1-methylcyclopropane-1-sulfonamide;trans-(1R,2S)-2-ethenyl-1-[[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The IUPAC name of tert-butyl (2S,3S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-1-carboxylate;methane;1-methylcyclopropane-1-sulfonamide;trans-(1R,2S)-2-ethenyl-1-[[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 159711694) is tert-butyl (2S,3S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-1-carboxylate;methane;1-methylcyclopropane-1-sulfonamide;trans-(1R,2S)-2-ethenyl-1-[[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

What is the SMILES notation for tert-butyl (2S,3S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-1-carboxylate;methane;1-methylcyclopropane-1-sulfonamide;trans-(1R,2S)-2-ethenyl-1-[[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The canonical SMILES for tert-butyl (2S,3S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-1-carboxylate;methane;1-methylcyclopropane-1-sulfonamide;trans-(1R,2S)-2-ethenyl-1-[[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is C.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1[C@H](C)[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1[C@H](C)[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)O.CC1(S(N)(=O)=O)CC1.

What is the InChIKey of tert-butyl (2S,3S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-1-carboxylate;methane;1-methylcyclopropane-1-sulfonamide;trans-(1R,2S)-2-ethenyl-1-[[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

The InChIKey is MYXNTTZCKJGNBQ-YPFHXXELSA-N. The full InChI is InChI=1S/C38H49N5O8S2.C34H42N4O7S.C4H9NO2S.CH4/c1-11-23-17-38(23,34(45)42-53(47,48)37(9)14-15-37)41-32(44)31-22(5)29(18-43(31)35(46)51-36(6,7)8)50-28-16-25(33-40-26(19-52-33)20(2)3)39-30-21(4)27(49-10)13-12-24(28)30;1-10-20-14-34(20,31(40)41)37-29(39)28-19(5)26(15-38(28)32(42)45-33(6,7)8)44-25-13-22(30-36-23(16-46-30)17(2)3)35-27-18(4)24(43-9)12-11-21(25)27;1-4(2-3-4)8(5,6)7;/h11-13,16,19-20,22-23,29,31H,1,14-15,17-18H2,2-10H3,(H,41,44)(H,42,45);10-13,16-17,19-20,26,28H,1,14-15H2,2-9H3,(H,37,39)(H,40,41);2-3H2,1H3,(H2,5,6,7);1H4/t22-,23-,29+,31+,38-;19-,20-,26+,28+,34-;;/m11../s1.

What are the key properties of tert-butyl (2S,3S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-1-carboxylate;methane;1-methylcyclopropane-1-sulfonamide;trans-(1R,2S)-2-ethenyl-1-[[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?

tert-butyl (2S,3S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-1-carboxylate;methane;1-methylcyclopropane-1-sulfonamide;trans-(1R,2S)-2-ethenyl-1-[[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 1570.00 g/mol, XLogP of 12.27, 21 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methylpyrrolidine-1-carboxylate;methane;1-methylcyclopropane-1-sulfonamide;trans-(1R,2S)-2-ethenyl-1-[[(2S,3S,4R)-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 159711694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).