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

C37H42F2N4O3 — CID 68609002

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

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-pyridin-2-ylphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 68609002) has the molecular formula C37H42F2N4O3 and a molecular weight of 628.76 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-pyridin-2-ylphenyl)methylamino]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-[(3-pyridin-2-ylphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 68609002
• Molecular Formula: C37H42F2N4O3
• Molecular Weight: 628.76 g/mol
• Exact Mass: 628.32
• IUPAC Name: 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-pyridin-2-ylphenyl)methylamino]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)CNCc2cccc(-c3ccccn3)c2)c1
• InChI: InChI=1S/C37H42F2N4O3/c1-4-13-43(14-5-2)37(46)30-16-25(3)15-29(21-30)36(45)42-34(20-27-18-31(38)22-32(39)19-27)35(44)24-40-23-26-9-8-10-28(17-26)33-11-6-7-12-41-33/h6-12,15-19,21-22,34-35,40,44H,4-5,13-14,20,23-24H2,1-3H3,(H,42,45)/t34-,35+/m0/s1
• InChIKey: NVDMNOBMGDRQPG-OIDHKYIRSA-N
• XLogP: 6.09
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.76
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-pyridin-2-ylphenyl)methylamino]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-[(3-pyridin-2-ylphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 68609002) is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-pyridin-2-ylphenyl)methylamino]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-[(3-pyridin-2-ylphenyl)methylamino]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-[(3-pyridin-2-ylphenyl)methylamino]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)CNCc2cccc(-c3ccccn3)c2)c1.

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

The InChIKey is NVDMNOBMGDRQPG-OIDHKYIRSA-N. The full InChI is InChI=1S/C37H42F2N4O3/c1-4-13-43(14-5-2)37(46)30-16-25(3)15-29(21-30)36(45)42-34(20-27-18-31(38)22-32(39)19-27)35(44)24-40-23-26-9-8-10-28(17-26)33-11-6-7-12-41-33/h6-12,15-19,21-22,34-35,40,44H,4-5,13-14,20,23-24H2,1-3H3,(H,42,45)/t34-,35+/m0/s1.

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

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-pyridin-2-ylphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 628.76 g/mol, XLogP of 6.09, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-pyridin-2-ylphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 68609002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).