1-N-[5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide

C37H46F2N4O6 — CID 23577953

About 1-N-[5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide

1-N-[5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (PubChem CID 23577953) has the molecular formula C37H46F2N4O6 and a molecular weight of 680.79 g/mol. Its IUPAC name is 1-N-[5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.

Molecular Properties

• Compound Name: 1-N-[5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
• PubChem CID: 23577953
• Molecular Formula: C37H46F2N4O6
• Molecular Weight: 680.79 g/mol
• Exact Mass: 680.34
• IUPAC Name: 1-N-[5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C(O)C(C(=O)NCc2ccccc2)C(C)C)c1
• InChI: InChI=1S/C37H46F2N4O6/c1-5-12-43(13-6-2)37(49)27-18-25(34(40)46)17-26(19-27)35(47)42-30(16-24-14-28(38)20-29(39)15-24)32(44)33(45)31(22(3)4)36(48)41-21-23-10-8-7-9-11-23/h7-11,14-15,17-20,22,30-33,44-45H,5-6,12-13,16,21H2,1-4H3,(H2,40,46)(H,41,48)(H,42,47)
• InChIKey: VWVYUACXFPFOOX-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 162.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.79
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?

The IUPAC name of 1-N-[5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (CID 23577953) is 1-N-[5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.

What is the SMILES notation for 1-N-[5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?

The canonical SMILES for 1-N-[5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide is CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C(O)C(C(=O)NCc2ccccc2)C(C)C)c1.

What is the InChIKey of 1-N-[5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?

The InChIKey is VWVYUACXFPFOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46F2N4O6/c1-5-12-43(13-6-2)37(49)27-18-25(34(40)46)17-26(19-27)35(47)42-30(16-24-14-28(38)20-29(39)15-24)32(44)33(45)31(22(3)4)36(48)41-21-23-10-8-7-9-11-23/h7-11,14-15,17-20,22,30-33,44-45H,5-6,12-13,16,21H2,1-4H3,(H2,40,46)(H,41,48)(H,42,47).

What are the key properties of 1-N-[5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?

1-N-[5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide has a molecular weight of 680.79 g/mol, XLogP of 3.98, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[5-(benzylcarbamoyl)-1-(3,5-difluorophenyl)-3,4-dihydroxy-6-methylheptan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide is sourced from PubChem (CID 23577953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).