2-benzyl-N-[(2S)-1-[(1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl)amino]-1-oxohex-5-yn-2-yl]-N'-[2-[fluoromethyl(methyl)amino]ethyl]-N'-methylbutanediamide

C36H53FN4O5 — CID 59871378

About 2-benzyl-N-[(2S)-1-[(1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl)amino]-1-oxohex-5-yn-2-yl]-N'-[2-[fluoromethyl(methyl)amino]ethyl]-N'-methylbutanediamide

2-benzyl-N-[(2S)-1-[(1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl)amino]-1-oxohex-5-yn-2-yl]-N'-[2-[fluoromethyl(methyl)amino]ethyl]-N'-methylbutanediamide (PubChem CID 59871378) has the molecular formula C36H53FN4O5 and a molecular weight of 640.84 g/mol. Its IUPAC name is 2-benzyl-N-[(2S)-1-[(1-cyclohexyl-3,4-dihydroxyoct-7-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-[(2S)-1-[(1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl)amino]-1-oxohex-5-yn-2-yl]-N'-[2-[fluoromethyl(methyl)amino]ethyl]-N'-methylbutanediamide
• PubChem CID: 59871378
• Molecular Formula: C36H53FN4O5
• Molecular Weight: 640.84 g/mol
• Exact Mass: 640.40
• IUPAC Name: 2-benzyl-N-[(2S)-1-[(1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl)amino]-1-oxohex-5-yn-2-yl]-N'-[2-[fluoromethyl(methyl)amino]ethyl]-N'-methylbutanediamide
• SMILES: C#CCCC(O)C(O)C(CC1CCCCC1)NC(=O)[C@H](CCC#C)NC(=O)C(CC(=O)N(C)CCN(C)CF)Cc1ccccc1
• InChI: InChI=1S/C36H53FN4O5/c1-5-7-19-30(36(46)39-31(24-28-17-13-10-14-18-28)34(44)32(42)20-8-6-2)38-35(45)29(23-27-15-11-9-12-16-27)25-33(43)41(4)22-21-40(3)26-37/h1-2,9,11-12,15-16,28-32,34,42,44H,7-8,10,13-14,17-26H2,3-4H3,(H,38,45)(H,39,46)/t29?,30-,31?,32?,34?/m0/s1
• InChIKey: PCNZCRJCJAPEMD-BSPBGJTDSA-N
• XLogP: 3.04
• TPSA: 122.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.84
LogP ≤ 5	3.04
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-[(2S)-1-[(1-cyclohexyl-3,4-dihydroxyoct-7-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-[(2S)-1-[(1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl)amino]-1-oxohex-5-yn-2-yl]-N'-[2-[fluoromethyl(methyl)amino]ethyl]-N'-methylbutanediamide (CID 59871378) is 2-benzyl-N-[(2S)-1-[(1-cyclohexyl-3,4-dihydroxyoct-7-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-[(2S)-1-[(1-cyclohexyl-3,4-dihydroxyoct-7-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-[(2S)-1-[(1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl)amino]-1-oxohex-5-yn-2-yl]-N'-[2-[fluoromethyl(methyl)amino]ethyl]-N'-methylbutanediamide is C#CCCC(O)C(O)C(CC1CCCCC1)NC(=O)[C@H](CCC#C)NC(=O)C(CC(=O)N(C)CCN(C)CF)Cc1ccccc1.

What is the InChIKey of 2-benzyl-N-[(2S)-1-[(1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl)amino]-1-oxohex-5-yn-2-yl]-N'-[2-[fluoromethyl(methyl)amino]ethyl]-N'-methylbutanediamide?

The InChIKey is PCNZCRJCJAPEMD-BSPBGJTDSA-N. The full InChI is InChI=1S/C36H53FN4O5/c1-5-7-19-30(36(46)39-31(24-28-17-13-10-14-18-28)34(44)32(42)20-8-6-2)38-35(45)29(23-27-15-11-9-12-16-27)25-33(43)41(4)22-21-40(3)26-37/h1-2,9,11-12,15-16,28-32,34,42,44H,7-8,10,13-14,17-26H2,3-4H3,(H,38,45)(H,39,46)/t29?,30-,31?,32?,34?/m0/s1.

What are the key properties of 2-benzyl-N-[(2S)-1-[(1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl)amino]-1-oxohex-5-yn-2-yl]-N'-[2-[fluoromethyl(methyl)amino]ethyl]-N'-methylbutanediamide?

2-benzyl-N-[(2S)-1-[(1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl)amino]-1-oxohex-5-yn-2-yl]-N'-[2-[fluoromethyl(methyl)amino]ethyl]-N'-methylbutanediamide has a molecular weight of 640.84 g/mol, XLogP of 3.04, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-N-[(2S)-1-[(1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl)amino]-1-oxohex-5-yn-2-yl]-N'-[2-[fluoromethyl(methyl)amino]ethyl]-N'-methylbutanediamide is sourced from PubChem (CID 59871378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).