N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2-fluorophenyl)methyl]butanamide

C35H42FN3O6S — CID 125069795

About N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2-fluorophenyl)methyl]butanamide

N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2-fluorophenyl)methyl]butanamide (PubChem CID 125069795) has the molecular formula C35H42FN3O6S and a molecular weight of 651.80 g/mol. Its IUPAC name is N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2-fluorophenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2-fluorophenyl)methyl]butanamide
• PubChem CID: 125069795
• Molecular Formula: C35H42FN3O6S
• Molecular Weight: 651.80 g/mol
• Exact Mass: 651.28
• IUPAC Name: N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2-fluorophenyl)methyl]butanamide
• SMILES: CS(=O)(=O)N(CCCC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C35H42FN3O6S/c1-46(42,43)39(29-18-19-32-33(24-29)45-22-21-44-32)20-10-17-34(40)38(25-27-13-8-9-16-30(27)36)31(23-26-11-4-2-5-12-26)35(41)37-28-14-6-3-7-15-28/h2,4-5,8-9,11-13,16,18-19,24,28,31H,3,6-7,10,14-15,17,20-23,25H2,1H3,(H,37,41)/t31-/m1/s1
• InChIKey: CFWIVKUNIKFXTA-WJOKGBTCSA-N
• XLogP: 5.23
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.80
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2-fluorophenyl)methyl]butanamide?

The IUPAC name of N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2-fluorophenyl)methyl]butanamide (CID 125069795) is N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2-fluorophenyl)methyl]butanamide.

What is the SMILES notation for N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2-fluorophenyl)methyl]butanamide?

The canonical SMILES for N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2-fluorophenyl)methyl]butanamide is CS(=O)(=O)N(CCCC(=O)N(Cc1ccccc1F)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2-fluorophenyl)methyl]butanamide?

The InChIKey is CFWIVKUNIKFXTA-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H42FN3O6S/c1-46(42,43)39(29-18-19-32-33(24-29)45-22-21-44-32)20-10-17-34(40)38(25-27-13-8-9-16-30(27)36)31(23-26-11-4-2-5-12-26)35(41)37-28-14-6-3-7-15-28/h2,4-5,8-9,11-13,16,18-19,24,28,31H,3,6-7,10,14-15,17,20-23,25H2,1H3,(H,37,41)/t31-/m1/s1.

What are the key properties of N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2-fluorophenyl)methyl]butanamide?

N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2-fluorophenyl)methyl]butanamide has a molecular weight of 651.80 g/mol, XLogP of 5.23, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 125069795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).