1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(4-methylcyclohexyl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C32H45F2N3O3 — CID 69421003

About 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(4-methylcyclohexyl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(4-methylcyclohexyl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 69421003) has the molecular formula C32H45F2N3O3 and a molecular weight of 557.73 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(4-methylcyclohexyl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(4-methylcyclohexyl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 69421003
• Molecular Formula: C32H45F2N3O3
• Molecular Weight: 557.73 g/mol
• Exact Mass: 557.34
• IUPAC Name: 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(4-methylcyclohexyl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNC2CCC(C)CC2)c1
• InChI: InChI=1S/C32H45F2N3O3/c1-5-11-37(12-6-2)32(40)25-14-22(4)13-24(18-25)31(39)36-29(17-23-15-26(33)19-27(34)16-23)30(38)20-35-28-9-7-21(3)8-10-28/h13-16,18-19,21,28-30,35,38H,5-12,17,20H2,1-4H3,(H,36,39)/t21?,28?,29-,30+/m0/s1
• InChIKey: HIMLYGFWFJTRGF-MNONBZLLSA-N
• XLogP: 5.41
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.73
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(4-methylcyclohexyl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(4-methylcyclohexyl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 69421003) is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(4-methylcyclohexyl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(4-methylcyclohexyl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(4-methylcyclohexyl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNC2CCC(C)CC2)c1.

What is the InChIKey of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(4-methylcyclohexyl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is HIMLYGFWFJTRGF-MNONBZLLSA-N. The full InChI is InChI=1S/C32H45F2N3O3/c1-5-11-37(12-6-2)32(40)25-14-22(4)13-24(18-25)31(39)36-29(17-23-15-26(33)19-27(34)16-23)30(38)20-35-28-9-7-21(3)8-10-28/h13-16,18-19,21,28-30,35,38H,5-12,17,20H2,1-4H3,(H,36,39)/t21?,28?,29-,30+/m0/s1.

What are the key properties of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(4-methylcyclohexyl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(4-methylcyclohexyl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 557.73 g/mol, XLogP of 5.41, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(4-methylcyclohexyl)amino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 69421003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).