1-N-[3-amino-6-(4-fluoroanilino)-5-(hydroxymethyl)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C33H41FN4O4 — CID 21062157

About 1-N-[3-amino-6-(4-fluoroanilino)-5-(hydroxymethyl)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[3-amino-6-(4-fluoroanilino)-5-(hydroxymethyl)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 21062157) has the molecular formula C33H41FN4O4 and a molecular weight of 576.71 g/mol. Its IUPAC name is 1-N-[3-amino-6-(4-fluoroanilino)-5-(hydroxymethyl)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[3-amino-6-(4-fluoroanilino)-5-(hydroxymethyl)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 21062157
• Molecular Formula: C33H41FN4O4
• Molecular Weight: 576.71 g/mol
• Exact Mass: 576.31
• IUPAC Name: 1-N-[3-amino-6-(4-fluoroanilino)-5-(hydroxymethyl)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2ccccc2)C(N)CC(CO)C(=O)Nc2ccc(F)cc2)c1
• InChI: InChI=1S/C33H41FN4O4/c1-3-17-38(18-4-2)33(42)25-12-8-11-24(20-25)31(40)37-30(19-23-9-6-5-7-10-23)29(35)21-26(22-39)32(41)36-28-15-13-27(34)14-16-28/h5-16,20,26,29-30,39H,3-4,17-19,21-22,35H2,1-2H3,(H,36,41)(H,37,40)
• InChIKey: HFBWPFHVKGYSBM-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 124.76 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	576.71
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-N-[3-amino-6-(4-fluoroanilino)-5-(hydroxymethyl)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 21062157) is 1-N-[3-amino-6-(4-fluoroanilino)-5-(hydroxymethyl)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

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

The canonical SMILES for 1-N-[3-amino-6-(4-fluoroanilino)-5-(hydroxymethyl)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2ccccc2)C(N)CC(CO)C(=O)Nc2ccc(F)cc2)c1.

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

The InChIKey is HFBWPFHVKGYSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN4O4/c1-3-17-38(18-4-2)33(42)25-12-8-11-24(20-25)31(40)37-30(19-23-9-6-5-7-10-23)29(35)21-26(22-39)32(41)36-28-15-13-27(34)14-16-28/h5-16,20,26,29-30,39H,3-4,17-19,21-22,35H2,1-2H3,(H,36,41)(H,37,40).

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

1-N-[3-amino-6-(4-fluoroanilino)-5-(hydroxymethyl)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 576.71 g/mol, XLogP of 4.39, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[3-amino-6-(4-fluoroanilino)-5-(hydroxymethyl)-6-oxo-1-phenylhexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 21062157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).