(1S)-2-[(2S,4S)-3-amino-2-[(2S)-butan-2-yl]-4-(methylamino)pentanoyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide;hydrochloride

C25H33ClF2N4O2 — CID 90041291

About (1S)-2-[(2S,4S)-3-amino-2-[(2S)-butan-2-yl]-4-(methylamino)pentanoyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide;hydrochloride

(1S)-2-[(2S,4S)-3-amino-2-[(2S)-butan-2-yl]-4-(methylamino)pentanoyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide;hydrochloride (PubChem CID 90041291) has the molecular formula C25H33ClF2N4O2 and a molecular weight of 495.01 g/mol. Its IUPAC name is (1S)-2-[(2S,4S)-3-amino-2-[(2S)-butan-2-yl]-4-(methylamino)pentanoyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (1S)-2-[(2S,4S)-3-amino-2-[(2S)-butan-2-yl]-4-(methylamino)pentanoyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide;hydrochloride
• PubChem CID: 90041291
• Molecular Formula: C25H33ClF2N4O2
• Molecular Weight: 495.01 g/mol
• Exact Mass: 494.23
• IUPAC Name: (1S)-2-[(2S,4S)-3-amino-2-[(2S)-butan-2-yl]-4-(methylamino)pentanoyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide;hydrochloride
• SMILES: CC[C@H](C)[C@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F)C(N)[C@H](C)NC.Cl
• InChI: InChI=1S/C25H32F2N4O2.ClH/c1-5-14(2)20(21(28)15(3)29-4)25(33)31-13-16-9-6-7-10-17(16)23(31)24(32)30-22-18(26)11-8-12-19(22)27;/h6-12,14-15,20-21,23,29H,5,13,28H2,1-4H3,(H,30,32);1H/t14-,15-,20-,21?,23-;/m0./s1
• InChIKey: BUIGRFNPFCLPGN-OXWASFDHSA-N
• XLogP: 4.01
• TPSA: 87.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.01
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(2S,4S)-3-amino-2-[(2S)-butan-2-yl]-4-(methylamino)pentanoyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide;hydrochloride?

The IUPAC name of (1S)-2-[(2S,4S)-3-amino-2-[(2S)-butan-2-yl]-4-(methylamino)pentanoyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide;hydrochloride (CID 90041291) is (1S)-2-[(2S,4S)-3-amino-2-[(2S)-butan-2-yl]-4-(methylamino)pentanoyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide;hydrochloride.

What is the SMILES notation for (1S)-2-[(2S,4S)-3-amino-2-[(2S)-butan-2-yl]-4-(methylamino)pentanoyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide;hydrochloride?

The canonical SMILES for (1S)-2-[(2S,4S)-3-amino-2-[(2S)-butan-2-yl]-4-(methylamino)pentanoyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide;hydrochloride is CC[C@H](C)[C@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F)C(N)[C@H](C)NC.Cl.

What is the InChIKey of (1S)-2-[(2S,4S)-3-amino-2-[(2S)-butan-2-yl]-4-(methylamino)pentanoyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide;hydrochloride?

The InChIKey is BUIGRFNPFCLPGN-OXWASFDHSA-N. The full InChI is InChI=1S/C25H32F2N4O2.ClH/c1-5-14(2)20(21(28)15(3)29-4)25(33)31-13-16-9-6-7-10-17(16)23(31)24(32)30-22-18(26)11-8-12-19(22)27;/h6-12,14-15,20-21,23,29H,5,13,28H2,1-4H3,(H,30,32);1H/t14-,15-,20-,21?,23-;/m0./s1.

What are the key properties of (1S)-2-[(2S,4S)-3-amino-2-[(2S)-butan-2-yl]-4-(methylamino)pentanoyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide;hydrochloride?

(1S)-2-[(2S,4S)-3-amino-2-[(2S)-butan-2-yl]-4-(methylamino)pentanoyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide;hydrochloride has a molecular weight of 495.01 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-[(2S,4S)-3-amino-2-[(2S)-butan-2-yl]-4-(methylamino)pentanoyl]-N-(2,6-difluorophenyl)-1,3-dihydroisoindole-1-carboxamide;hydrochloride is sourced from PubChem (CID 90041291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).