tert-butyl 2-[3-[(1R)-6-ethoxy-1-[[4-(1-ethoxy-2-methylpropan-2-yl)-3,5-difluorophenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate

C35H46F2N2O6 — CID 118622786

About tert-butyl 2-[3-[(1R)-6-ethoxy-1-[[4-(1-ethoxy-2-methylpropan-2-yl)-3,5-difluorophenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate

tert-butyl 2-[3-[(1R)-6-ethoxy-1-[[4-(1-ethoxy-2-methylpropan-2-yl)-3,5-difluorophenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate (PubChem CID 118622786) has the molecular formula C35H46F2N2O6 and a molecular weight of 628.76 g/mol. Its IUPAC name is tert-butyl 2-[3-[(1R)-6-ethoxy-1-[[4-(1-ethoxy-2-methylpropan-2-yl)-3,5-difluorophenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[(1R)-6-ethoxy-1-[[4-(1-ethoxy-2-methylpropan-2-yl)-3,5-difluorophenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate
• PubChem CID: 118622786
• Molecular Formula: C35H46F2N2O6
• Molecular Weight: 628.76 g/mol
• Exact Mass: 628.33
• IUPAC Name: tert-butyl 2-[3-[(1R)-6-ethoxy-1-[[4-(1-ethoxy-2-methylpropan-2-yl)-3,5-difluorophenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate
• SMILES: CCOCC(C)(C)c1c(F)cc(NC(=O)[C@H]2c3ccc(OCC)cc3CCN2C(=O)C2CC(CC(=O)OC(C)(C)C)C2)cc1F
• InChI: InChI=1S/C35H46F2N2O6/c1-8-43-20-35(6,7)30-27(36)18-24(19-28(30)37)38-32(41)31-26-11-10-25(44-9-2)17-22(26)12-13-39(31)33(42)23-14-21(15-23)16-29(40)45-34(3,4)5/h10-11,17-19,21,23,31H,8-9,12-16,20H2,1-7H3,(H,38,41)/t21?,23?,31-/m1/s1
• InChIKey: RPKXJCNKFMUJFW-XAGFJGADSA-N
• XLogP: 6.50
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.76
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(1R)-6-ethoxy-1-[[4-(1-ethoxy-2-methylpropan-2-yl)-3,5-difluorophenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate?

The IUPAC name of tert-butyl 2-[3-[(1R)-6-ethoxy-1-[[4-(1-ethoxy-2-methylpropan-2-yl)-3,5-difluorophenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate (CID 118622786) is tert-butyl 2-[3-[(1R)-6-ethoxy-1-[[4-(1-ethoxy-2-methylpropan-2-yl)-3,5-difluorophenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate.

What is the SMILES notation for tert-butyl 2-[3-[(1R)-6-ethoxy-1-[[4-(1-ethoxy-2-methylpropan-2-yl)-3,5-difluorophenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate?

The canonical SMILES for tert-butyl 2-[3-[(1R)-6-ethoxy-1-[[4-(1-ethoxy-2-methylpropan-2-yl)-3,5-difluorophenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate is CCOCC(C)(C)c1c(F)cc(NC(=O)[C@H]2c3ccc(OCC)cc3CCN2C(=O)C2CC(CC(=O)OC(C)(C)C)C2)cc1F.

What is the InChIKey of tert-butyl 2-[3-[(1R)-6-ethoxy-1-[[4-(1-ethoxy-2-methylpropan-2-yl)-3,5-difluorophenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate?

The InChIKey is RPKXJCNKFMUJFW-XAGFJGADSA-N. The full InChI is InChI=1S/C35H46F2N2O6/c1-8-43-20-35(6,7)30-27(36)18-24(19-28(30)37)38-32(41)31-26-11-10-25(44-9-2)17-22(26)12-13-39(31)33(42)23-14-21(15-23)16-29(40)45-34(3,4)5/h10-11,17-19,21,23,31H,8-9,12-16,20H2,1-7H3,(H,38,41)/t21?,23?,31-/m1/s1.

What are the key properties of tert-butyl 2-[3-[(1R)-6-ethoxy-1-[[4-(1-ethoxy-2-methylpropan-2-yl)-3,5-difluorophenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate?

tert-butyl 2-[3-[(1R)-6-ethoxy-1-[[4-(1-ethoxy-2-methylpropan-2-yl)-3,5-difluorophenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate has a molecular weight of 628.76 g/mol, XLogP of 6.50, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[(1R)-6-ethoxy-1-[[4-(1-ethoxy-2-methylpropan-2-yl)-3,5-difluorophenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate is sourced from PubChem (CID 118622786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).