2-benzyl-N-[1-[(1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl)amino]-1-oxohex-5-yn-2-yl]-N'-[2-[fluoromethyl(methyl)amino]ethyl]-N'-methylbutanediamide

C35H51FN4O5 — CID 22944253

About 2-benzyl-N-[1-[(1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl)amino]-1-oxohex-5-yn-2-yl]-N'-[2-[fluoromethyl(methyl)amino]ethyl]-N'-methylbutanediamide

2-benzyl-N-[1-[(1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl)amino]-1-oxohex-5-yn-2-yl]-N'-[2-[fluoromethyl(methyl)amino]ethyl]-N'-methylbutanediamide (PubChem CID 22944253) has the molecular formula C35H51FN4O5 and a molecular weight of 626.81 g/mol. Its IUPAC name is 2-benzyl-N-[1-[(1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl)amino]-1-oxohex-5-yn-2-yl]-N'-[2-[fluoromethyl(methyl)amino]ethyl]-N'-methylbutanediamide.

Molecular Properties

• Compound Name: 2-benzyl-N-[1-[(1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl)amino]-1-oxohex-5-yn-2-yl]-N'-[2-[fluoromethyl(methyl)amino]ethyl]-N'-methylbutanediamide
• PubChem CID: 22944253
• Molecular Formula: C35H51FN4O5
• Molecular Weight: 626.81 g/mol
• Exact Mass: 626.38
• IUPAC Name: 2-benzyl-N-[1-[(1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl)amino]-1-oxohex-5-yn-2-yl]-N'-[2-[fluoromethyl(methyl)amino]ethyl]-N'-methylbutanediamide
• SMILES: C#CCCC(NC(=O)C(CC(=O)N(C)CCN(C)CF)Cc1ccccc1)C(=O)NC(CC1CCCCC1)C(O)C(O)CC#C
• InChI: InChI=1S/C35H51FN4O5/c1-5-7-19-29(35(45)38-30(33(43)31(41)14-6-2)23-27-17-12-9-13-18-27)37-34(44)28(22-26-15-10-8-11-16-26)24-32(42)40(4)21-20-39(3)25-36/h1-2,8,10-11,15-16,27-31,33,41,43H,7,9,12-14,17-25H2,3-4H3,(H,37,44)(H,38,45)
• InChIKey: HDLSJSQPQRMMAO-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 122.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.81
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[1-[(1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl)amino]-1-oxohex-5-yn-2-yl]-N'-[2-[fluoromethyl(methyl)amino]ethyl]-N'-methylbutanediamide?

The IUPAC name of 2-benzyl-N-[1-[(1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl)amino]-1-oxohex-5-yn-2-yl]-N'-[2-[fluoromethyl(methyl)amino]ethyl]-N'-methylbutanediamide (CID 22944253) is 2-benzyl-N-[1-[(1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl)amino]-1-oxohex-5-yn-2-yl]-N'-[2-[fluoromethyl(methyl)amino]ethyl]-N'-methylbutanediamide.

What is the SMILES notation for 2-benzyl-N-[1-[(1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl)amino]-1-oxohex-5-yn-2-yl]-N'-[2-[fluoromethyl(methyl)amino]ethyl]-N'-methylbutanediamide?

The canonical SMILES for 2-benzyl-N-[1-[(1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl)amino]-1-oxohex-5-yn-2-yl]-N'-[2-[fluoromethyl(methyl)amino]ethyl]-N'-methylbutanediamide is C#CCCC(NC(=O)C(CC(=O)N(C)CCN(C)CF)Cc1ccccc1)C(=O)NC(CC1CCCCC1)C(O)C(O)CC#C.

What is the InChIKey of 2-benzyl-N-[1-[(1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl)amino]-1-oxohex-5-yn-2-yl]-N'-[2-[fluoromethyl(methyl)amino]ethyl]-N'-methylbutanediamide?

The InChIKey is HDLSJSQPQRMMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51FN4O5/c1-5-7-19-29(35(45)38-30(33(43)31(41)14-6-2)23-27-17-12-9-13-18-27)37-34(44)28(22-26-15-10-8-11-16-26)24-32(42)40(4)21-20-39(3)25-36/h1-2,8,10-11,15-16,27-31,33,41,43H,7,9,12-14,17-25H2,3-4H3,(H,37,44)(H,38,45).

What are the key properties of 2-benzyl-N-[1-[(1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl)amino]-1-oxohex-5-yn-2-yl]-N'-[2-[fluoromethyl(methyl)amino]ethyl]-N'-methylbutanediamide?

2-benzyl-N-[1-[(1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl)amino]-1-oxohex-5-yn-2-yl]-N'-[2-[fluoromethyl(methyl)amino]ethyl]-N'-methylbutanediamide has a molecular weight of 626.81 g/mol, XLogP of 2.65, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-N-[1-[(1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl)amino]-1-oxohex-5-yn-2-yl]-N'-[2-[fluoromethyl(methyl)amino]ethyl]-N'-methylbutanediamide is sourced from PubChem (CID 22944253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).