N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide

C25H30F2N4O3 — CID 140681586

About N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide

N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide (PubChem CID 140681586) has the molecular formula C25H30F2N4O3 and a molecular weight of 472.54 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
• PubChem CID: 140681586
• Molecular Formula: C25H30F2N4O3
• Molecular Weight: 472.54 g/mol
• Exact Mass: 472.23
• IUPAC Name: N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2C1C(=O)Nc1c(F)cccc1F)C(C)(C)C
• InChI: InChI=1S/C25H30F2N4O3/c1-14(28-5)22(32)30-21(25(2,3)4)24(34)31-13-15-9-6-7-10-16(15)20(31)23(33)29-19-17(26)11-8-12-18(19)27/h6-12,14,20-21,28H,13H2,1-5H3,(H,29,33)(H,30,32)/t14-,20?,21+/m0/s1
• InChIKey: YVSLGVHZPIUKJU-GRPAAHDCSA-N
• XLogP: 3.13
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.54
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide?

The IUPAC name of N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide (CID 140681586) is N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide.

What is the SMILES notation for N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide?

The canonical SMILES for N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2C1C(=O)Nc1c(F)cccc1F)C(C)(C)C.

What is the InChIKey of N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide?

The InChIKey is YVSLGVHZPIUKJU-GRPAAHDCSA-N. The full InChI is InChI=1S/C25H30F2N4O3/c1-14(28-5)22(32)30-21(25(2,3)4)24(34)31-13-15-9-6-7-10-16(15)20(31)23(33)29-19-17(26)11-8-12-18(19)27/h6-12,14,20-21,28H,13H2,1-5H3,(H,29,33)(H,30,32)/t14-,20?,21+/m0/s1.

What are the key properties of N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide?

N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 472.54 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 140681586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).