2,2-dimethylpropyl 5-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C32H44F3N5O5 — CID 130272901

About 2,2-dimethylpropyl 5-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

2,2-dimethylpropyl 5-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 130272901) has the molecular formula C32H44F3N5O5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 2,2-dimethylpropyl 5-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl 5-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 130272901
• Molecular Formula: C32H44F3N5O5
• Molecular Weight: 635.73 g/mol
• Exact Mass: 635.33
• IUPAC Name: 2,2-dimethylpropyl 5-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CN(CCN(Cc1ncccc1C(F)(F)F)C(=O)CNc1cccc2c1CCN(C(=O)OCC(C)(C)C)C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H44F3N5O5/c1-30(2,3)21-44-29(43)40-15-13-23-22(19-40)10-8-12-25(23)37-18-27(41)39(17-16-38(7)28(42)45-31(4,5)6)20-26-24(32(33,34)35)11-9-14-36-26/h8-12,14,37H,13,15-21H2,1-7H3
• InChIKey: AWPIFJMYQCUHSO-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 104.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.73
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 5-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of 2,2-dimethylpropyl 5-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 130272901) is 2,2-dimethylpropyl 5-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropyl 5-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropyl 5-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CN(CCN(Cc1ncccc1C(F)(F)F)C(=O)CNc1cccc2c1CCN(C(=O)OCC(C)(C)C)C2)C(=O)OC(C)(C)C.

What is the InChIKey of 2,2-dimethylpropyl 5-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is AWPIFJMYQCUHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F3N5O5/c1-30(2,3)21-44-29(43)40-15-13-23-22(19-40)10-8-12-25(23)37-18-27(41)39(17-16-38(7)28(42)45-31(4,5)6)20-26-24(32(33,34)35)11-9-14-36-26/h8-12,14,37H,13,15-21H2,1-7H3.

What are the key properties of 2,2-dimethylpropyl 5-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

2,2-dimethylpropyl 5-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 635.73 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl 5-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 130272901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).