(3,3-difluoro-2-methylbutan-2-yl) N-[(2S,3R,5R)-1-[(2S,4R)-4-(4,5-dimethoxyquinazolin-2-yl)oxy-2-[[(1R,2R)-2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-(methoxymethyl)-5-methyl-1-oxooctan-2-yl]carbamate

C41H60F2N6O11S — CID 126625427

About (3,3-difluoro-2-methylbutan-2-yl) N-[(2S,3R,5R)-1-[(2S,4R)-4-(4,5-dimethoxyquinazolin-2-yl)oxy-2-[[(1R,2R)-2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-(methoxymethyl)-5-methyl-1-oxooctan-2-yl]carbamate

(3,3-difluoro-2-methylbutan-2-yl) N-[(2S,3R,5R)-1-[(2S,4R)-4-(4,5-dimethoxyquinazolin-2-yl)oxy-2-[[(1R,2R)-2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-(methoxymethyl)-5-methyl-1-oxooctan-2-yl]carbamate (PubChem CID 126625427) has the molecular formula C41H60F2N6O11S and a molecular weight of 883.02 g/mol. Its IUPAC name is (3,3-difluoro-2-methylbutan-2-yl) N-[(2S,3R,5R)-1-[(2S,4R)-4-(4,5-dimethoxyquinazolin-2-yl)oxy-2-[[(1R,2R)-2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-(methoxymethyl)-5-methyl-1-oxooctan-2-yl]carbamate.

Molecular Properties

• Compound Name: (3,3-difluoro-2-methylbutan-2-yl) N-[(2S,3R,5R)-1-[(2S,4R)-4-(4,5-dimethoxyquinazolin-2-yl)oxy-2-[[(1R,2R)-2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-(methoxymethyl)-5-methyl-1-oxooctan-2-yl]carbamate
• PubChem CID: 126625427
• Molecular Formula: C41H60F2N6O11S
• Molecular Weight: 883.02 g/mol
• Exact Mass: 882.40
• IUPAC Name: (3,3-difluoro-2-methylbutan-2-yl) N-[(2S,3R,5R)-1-[(2S,4R)-4-(4,5-dimethoxyquinazolin-2-yl)oxy-2-[[(1R,2R)-2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-(methoxymethyl)-5-methyl-1-oxooctan-2-yl]carbamate
• SMILES: CCC[C@@H](C)C[C@@H](COC)[C@H](NC(=O)OC(C)(C)C(C)(F)F)C(=O)N1C[C@H](Oc2nc(OC)c3c(OC)cccc3n2)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C
• InChI: InChI=1S/C41H60F2N6O11S/c1-11-13-23(2)18-25(22-56-8)31(45-37(53)60-38(4,5)40(7,42)43)34(51)49-21-26(59-36-44-27-14-12-15-29(57-9)30(27)33(46-36)58-10)19-28(49)32(50)47-41(20-24(41)3)35(52)48-61(54,55)39(6)16-17-39/h12,14-15,23-26,28,31H,11,13,16-22H2,1-10H3,(H,45,53)(H,47,50)(H,48,52)/t23-,24-,25+,26-,28+,31+,41-/m1/s1
• InChIKey: LZGBEFDPMNKZHC-TUCMYLJISA-N
• XLogP: 4.51
• TPSA: 213.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.02
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoro-2-methylbutan-2-yl) N-[(2S,3R,5R)-1-[(2S,4R)-4-(4,5-dimethoxyquinazolin-2-yl)oxy-2-[[(1R,2R)-2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-(methoxymethyl)-5-methyl-1-oxooctan-2-yl]carbamate?

The IUPAC name of (3,3-difluoro-2-methylbutan-2-yl) N-[(2S,3R,5R)-1-[(2S,4R)-4-(4,5-dimethoxyquinazolin-2-yl)oxy-2-[[(1R,2R)-2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-(methoxymethyl)-5-methyl-1-oxooctan-2-yl]carbamate (CID 126625427) is (3,3-difluoro-2-methylbutan-2-yl) N-[(2S,3R,5R)-1-[(2S,4R)-4-(4,5-dimethoxyquinazolin-2-yl)oxy-2-[[(1R,2R)-2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-(methoxymethyl)-5-methyl-1-oxooctan-2-yl]carbamate.

What is the SMILES notation for (3,3-difluoro-2-methylbutan-2-yl) N-[(2S,3R,5R)-1-[(2S,4R)-4-(4,5-dimethoxyquinazolin-2-yl)oxy-2-[[(1R,2R)-2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-(methoxymethyl)-5-methyl-1-oxooctan-2-yl]carbamate?

The canonical SMILES for (3,3-difluoro-2-methylbutan-2-yl) N-[(2S,3R,5R)-1-[(2S,4R)-4-(4,5-dimethoxyquinazolin-2-yl)oxy-2-[[(1R,2R)-2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-(methoxymethyl)-5-methyl-1-oxooctan-2-yl]carbamate is CCC[C@@H](C)C[C@@H](COC)[C@H](NC(=O)OC(C)(C)C(C)(F)F)C(=O)N1C[C@H](Oc2nc(OC)c3c(OC)cccc3n2)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C.

What is the InChIKey of (3,3-difluoro-2-methylbutan-2-yl) N-[(2S,3R,5R)-1-[(2S,4R)-4-(4,5-dimethoxyquinazolin-2-yl)oxy-2-[[(1R,2R)-2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-(methoxymethyl)-5-methyl-1-oxooctan-2-yl]carbamate?

The InChIKey is LZGBEFDPMNKZHC-TUCMYLJISA-N. The full InChI is InChI=1S/C41H60F2N6O11S/c1-11-13-23(2)18-25(22-56-8)31(45-37(53)60-38(4,5)40(7,42)43)34(51)49-21-26(59-36-44-27-14-12-15-29(57-9)30(27)33(46-36)58-10)19-28(49)32(50)47-41(20-24(41)3)35(52)48-61(54,55)39(6)16-17-39/h12,14-15,23-26,28,31H,11,13,16-22H2,1-10H3,(H,45,53)(H,47,50)(H,48,52)/t23-,24-,25+,26-,28+,31+,41-/m1/s1.

What are the key properties of (3,3-difluoro-2-methylbutan-2-yl) N-[(2S,3R,5R)-1-[(2S,4R)-4-(4,5-dimethoxyquinazolin-2-yl)oxy-2-[[(1R,2R)-2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-(methoxymethyl)-5-methyl-1-oxooctan-2-yl]carbamate?

(3,3-difluoro-2-methylbutan-2-yl) N-[(2S,3R,5R)-1-[(2S,4R)-4-(4,5-dimethoxyquinazolin-2-yl)oxy-2-[[(1R,2R)-2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-(methoxymethyl)-5-methyl-1-oxooctan-2-yl]carbamate has a molecular weight of 883.02 g/mol, XLogP of 4.51, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluoro-2-methylbutan-2-yl) N-[(2S,3R,5R)-1-[(2S,4R)-4-(4,5-dimethoxyquinazolin-2-yl)oxy-2-[[(1R,2R)-2-methyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-(methoxymethyl)-5-methyl-1-oxooctan-2-yl]carbamate is sourced from PubChem (CID 126625427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).