1-N-[6-(benzylamino)-3,4-dihydroxy-6-oxo-1-phenylhexan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C34H43N3O5 — CID 23577930

About 1-N-[6-(benzylamino)-3,4-dihydroxy-6-oxo-1-phenylhexan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[6-(benzylamino)-3,4-dihydroxy-6-oxo-1-phenylhexan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 23577930) has the molecular formula C34H43N3O5 and a molecular weight of 573.73 g/mol. Its IUPAC name is 1-N-[6-(benzylamino)-3,4-dihydroxy-6-oxo-1-phenylhexan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[6-(benzylamino)-3,4-dihydroxy-6-oxo-1-phenylhexan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 23577930
• Molecular Formula: C34H43N3O5
• Molecular Weight: 573.73 g/mol
• Exact Mass: 573.32
• IUPAC Name: 1-N-[6-(benzylamino)-3,4-dihydroxy-6-oxo-1-phenylhexan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2ccccc2)C(O)C(O)CC(=O)NCc2ccccc2)c1
• InChI: InChI=1S/C34H43N3O5/c1-4-16-37(17-5-2)34(42)28-19-24(3)18-27(21-28)33(41)36-29(20-25-12-8-6-9-13-25)32(40)30(38)22-31(39)35-23-26-14-10-7-11-15-26/h6-15,18-19,21,29-30,32,38,40H,4-5,16-17,20,22-23H2,1-3H3,(H,35,39)(H,36,41)
• InChIKey: IRRLYVJQNVDELC-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.73
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-N-[6-(benzylamino)-3,4-dihydroxy-6-oxo-1-phenylhexan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[6-(benzylamino)-3,4-dihydroxy-6-oxo-1-phenylhexan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 23577930) is 1-N-[6-(benzylamino)-3,4-dihydroxy-6-oxo-1-phenylhexan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[6-(benzylamino)-3,4-dihydroxy-6-oxo-1-phenylhexan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[6-(benzylamino)-3,4-dihydroxy-6-oxo-1-phenylhexan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2ccccc2)C(O)C(O)CC(=O)NCc2ccccc2)c1.

What is the InChIKey of 1-N-[6-(benzylamino)-3,4-dihydroxy-6-oxo-1-phenylhexan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is IRRLYVJQNVDELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O5/c1-4-16-37(17-5-2)34(42)28-19-24(3)18-27(21-28)33(41)36-29(20-25-12-8-6-9-13-25)32(40)30(38)22-31(39)35-23-26-14-10-7-11-15-26/h6-15,18-19,21,29-30,32,38,40H,4-5,16-17,20,22-23H2,1-3H3,(H,35,39)(H,36,41).

What are the key properties of 1-N-[6-(benzylamino)-3,4-dihydroxy-6-oxo-1-phenylhexan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[6-(benzylamino)-3,4-dihydroxy-6-oxo-1-phenylhexan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 573.73 g/mol, XLogP of 4.03, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[6-(benzylamino)-3,4-dihydroxy-6-oxo-1-phenylhexan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 23577930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).