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

C33H43F2N5O3 — CID 68833242

About 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-propan-2-ylpyrimidin-4-yl)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-[(2-propan-2-ylpyrimidin-4-yl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 68833242) has the molecular formula C33H43F2N5O3 and a molecular weight of 595.74 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-propan-2-ylpyrimidin-4-yl)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-[(2-propan-2-ylpyrimidin-4-yl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 68833242
• Molecular Formula: C33H43F2N5O3
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.33
• IUPAC Name: 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-propan-2-ylpyrimidin-4-yl)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)CNCc2ccnc(C(C)C)n2)c1
• InChI: InChI=1S/C33H43F2N5O3/c1-6-10-40(11-7-2)33(43)25-13-22(5)12-24(17-25)32(42)39-29(16-23-14-26(34)18-27(35)15-23)30(41)20-36-19-28-8-9-37-31(38-28)21(3)4/h8-9,12-15,17-18,21,29-30,36,41H,6-7,10-11,16,19-20H2,1-5H3,(H,39,42)/t29-,30+/m0/s1
• InChIKey: AVYQGNPCTRLJKP-XZWHSSHBSA-N
• XLogP: 4.94
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-propan-2-ylpyrimidin-4-yl)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-[(2-propan-2-ylpyrimidin-4-yl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 68833242) is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-propan-2-ylpyrimidin-4-yl)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-[(2-propan-2-ylpyrimidin-4-yl)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-[(2-propan-2-ylpyrimidin-4-yl)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)CNCc2ccnc(C(C)C)n2)c1.

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

The InChIKey is AVYQGNPCTRLJKP-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H43F2N5O3/c1-6-10-40(11-7-2)33(43)25-13-22(5)12-24(17-25)32(42)39-29(16-23-14-26(34)18-27(35)15-23)30(41)20-36-19-28-8-9-37-31(38-28)21(3)4/h8-9,12-15,17-18,21,29-30,36,41H,6-7,10-11,16,19-20H2,1-5H3,(H,39,42)/t29-,30+/m0/s1.

What are the key properties of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-propan-2-ylpyrimidin-4-yl)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-[(2-propan-2-ylpyrimidin-4-yl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 595.74 g/mol, XLogP of 4.94, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-propan-2-ylpyrimidin-4-yl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 68833242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).