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

C23H26F2N4O4 — CID 73294730

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

(1S)-N-(2,6-difluorophenyl)-2-[(2S,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide (PubChem CID 73294730) has the molecular formula C23H26F2N4O4 and a molecular weight of 460.48 g/mol. Its IUPAC name is (1S)-N-(2,6-difluorophenyl)-2-[(2S,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

• Compound Name: (1S)-N-(2,6-difluorophenyl)-2-[(2S,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
• PubChem CID: 73294730
• Molecular Formula: C23H26F2N4O4
• Molecular Weight: 460.48 g/mol
• Exact Mass: 460.19
• IUPAC Name: (1S)-N-(2,6-difluorophenyl)-2-[(2S,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F)[C@@H](C)O
• InChI: InChI=1S/C23H26F2N4O4/c1-12(26-3)21(31)27-18(13(2)30)23(33)29-11-14-7-4-5-8-15(14)20(29)22(32)28-19-16(24)9-6-10-17(19)25/h4-10,12-13,18,20,26,30H,11H2,1-3H3,(H,27,31)(H,28,32)/t12-,13+,18-,20-/m0/s1
• InChIKey: BMBPIAUFAXALLP-QLBVAGGCSA-N
• XLogP: 1.46
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.48
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (1S)-N-(2,6-difluorophenyl)-2-[(2S,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide (CID 73294730) is (1S)-N-(2,6-difluorophenyl)-2-[(2S,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide.

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

The canonical SMILES for (1S)-N-(2,6-difluorophenyl)-2-[(2S,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F)[C@@H](C)O.

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

The InChIKey is BMBPIAUFAXALLP-QLBVAGGCSA-N. The full InChI is InChI=1S/C23H26F2N4O4/c1-12(26-3)21(31)27-18(13(2)30)23(33)29-11-14-7-4-5-8-15(14)20(29)22(32)28-19-16(24)9-6-10-17(19)25/h4-10,12-13,18,20,26,30H,11H2,1-3H3,(H,27,31)(H,28,32)/t12-,13+,18-,20-/m0/s1.

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

(1S)-N-(2,6-difluorophenyl)-2-[(2S,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 460.48 g/mol, XLogP of 1.46, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-(2,6-difluorophenyl)-2-[(2S,3R)-3-hydroxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 73294730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).