(1R)-5-amino-N-(2,6-difluorophenyl)-2-[(2S)-2-(4,4-dimethylpentanoylamino)-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxamide

C29H36F2N4O4 — CID 175306192

About (1R)-5-amino-N-(2,6-difluorophenyl)-2-[(2S)-2-(4,4-dimethylpentanoylamino)-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxamide

(1R)-5-amino-N-(2,6-difluorophenyl)-2-[(2S)-2-(4,4-dimethylpentanoylamino)-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxamide (PubChem CID 175306192) has the molecular formula C29H36F2N4O4 and a molecular weight of 542.63 g/mol. Its IUPAC name is (1R)-5-amino-N-(2,6-difluorophenyl)-2-[(2S)-2-(4,4-dimethylpentanoylamino)-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

• Compound Name: (1R)-5-amino-N-(2,6-difluorophenyl)-2-[(2S)-2-(4,4-dimethylpentanoylamino)-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxamide
• PubChem CID: 175306192
• Molecular Formula: C29H36F2N4O4
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.27
• IUPAC Name: (1R)-5-amino-N-(2,6-difluorophenyl)-2-[(2S)-2-(4,4-dimethylpentanoylamino)-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxamide
• SMILES: CC(C)(C)CCC(=O)N[C@H](C(=O)N1Cc2cc(N)ccc2[C@@H]1C(=O)Nc1c(F)cccc1F)C1CCOCC1
• InChI: InChI=1S/C29H36F2N4O4/c1-29(2,3)12-9-23(36)33-24(17-10-13-39-14-11-17)28(38)35-16-18-15-19(32)7-8-20(18)26(35)27(37)34-25-21(30)5-4-6-22(25)31/h4-8,15,17,24,26H,9-14,16,32H2,1-3H3,(H,33,36)(H,34,37)/t24-,26+/m0/s1
• InChIKey: CGKGUXVCAUAEBU-AZGAKELHSA-N
• XLogP: 4.31
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-5-amino-N-(2,6-difluorophenyl)-2-[(2S)-2-(4,4-dimethylpentanoylamino)-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxamide?

The IUPAC name of (1R)-5-amino-N-(2,6-difluorophenyl)-2-[(2S)-2-(4,4-dimethylpentanoylamino)-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxamide (CID 175306192) is (1R)-5-amino-N-(2,6-difluorophenyl)-2-[(2S)-2-(4,4-dimethylpentanoylamino)-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxamide.

What is the SMILES notation for (1R)-5-amino-N-(2,6-difluorophenyl)-2-[(2S)-2-(4,4-dimethylpentanoylamino)-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxamide?

The canonical SMILES for (1R)-5-amino-N-(2,6-difluorophenyl)-2-[(2S)-2-(4,4-dimethylpentanoylamino)-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxamide is CC(C)(C)CCC(=O)N[C@H](C(=O)N1Cc2cc(N)ccc2[C@@H]1C(=O)Nc1c(F)cccc1F)C1CCOCC1.

What is the InChIKey of (1R)-5-amino-N-(2,6-difluorophenyl)-2-[(2S)-2-(4,4-dimethylpentanoylamino)-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxamide?

The InChIKey is CGKGUXVCAUAEBU-AZGAKELHSA-N. The full InChI is InChI=1S/C29H36F2N4O4/c1-29(2,3)12-9-23(36)33-24(17-10-13-39-14-11-17)28(38)35-16-18-15-19(32)7-8-20(18)26(35)27(37)34-25-21(30)5-4-6-22(25)31/h4-8,15,17,24,26H,9-14,16,32H2,1-3H3,(H,33,36)(H,34,37)/t24-,26+/m0/s1.

What are the key properties of (1R)-5-amino-N-(2,6-difluorophenyl)-2-[(2S)-2-(4,4-dimethylpentanoylamino)-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxamide?

(1R)-5-amino-N-(2,6-difluorophenyl)-2-[(2S)-2-(4,4-dimethylpentanoylamino)-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 542.63 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-5-amino-N-(2,6-difluorophenyl)-2-[(2S)-2-(4,4-dimethylpentanoylamino)-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 175306192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).