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

C34H50N4O5 — CID 22944254

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

2-benzyl-N-[1-[(1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl)amino]-1-oxohex-5-yn-2-yl]-N'-methyl-N'-[2-(methylamino)ethyl]butanediamide (PubChem CID 22944254) has the molecular formula C34H50N4O5 and a molecular weight of 594.80 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'-methyl-N'-[2-(methylamino)ethyl]butanediamide.

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'-methyl-N'-[2-(methylamino)ethyl]butanediamide
• PubChem CID: 22944254
• Molecular Formula: C34H50N4O5
• Molecular Weight: 594.80 g/mol
• Exact Mass: 594.38
• IUPAC Name: 2-benzyl-N-[1-[(1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl)amino]-1-oxohex-5-yn-2-yl]-N'-methyl-N'-[2-(methylamino)ethyl]butanediamide
• SMILES: C#CCCC(NC(=O)C(CC(=O)N(C)CCNC)Cc1ccccc1)C(=O)NC(CC1CCCCC1)C(O)C(O)CC#C
• InChI: InChI=1S/C34H50N4O5/c1-5-7-19-28(34(43)37-29(32(41)30(39)14-6-2)23-26-17-12-9-13-18-26)36-33(42)27(22-25-15-10-8-11-16-25)24-31(40)38(4)21-20-35-3/h1-2,8,10-11,15-16,26-30,32,35,39,41H,7,9,12-14,17-24H2,3-4H3,(H,36,42)(H,37,43)
• InChIKey: SFCXKELSJRBZDH-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 131.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.80
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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'-methyl-N'-[2-(methylamino)ethyl]butanediamide?

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'-methyl-N'-[2-(methylamino)ethyl]butanediamide (CID 22944254) is 2-benzyl-N-[1-[(1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl)amino]-1-oxohex-5-yn-2-yl]-N'-methyl-N'-[2-(methylamino)ethyl]butanediamide.

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'-methyl-N'-[2-(methylamino)ethyl]butanediamide?

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'-methyl-N'-[2-(methylamino)ethyl]butanediamide is C#CCCC(NC(=O)C(CC(=O)N(C)CCNC)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'-methyl-N'-[2-(methylamino)ethyl]butanediamide?

The InChIKey is SFCXKELSJRBZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N4O5/c1-5-7-19-28(34(43)37-29(32(41)30(39)14-6-2)23-26-17-12-9-13-18-26)36-33(42)27(22-25-15-10-8-11-16-25)24-31(40)38(4)21-20-35-3/h1-2,8,10-11,15-16,26-30,32,35,39,41H,7,9,12-14,17-24H2,3-4H3,(H,36,42)(H,37,43).

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'-methyl-N'-[2-(methylamino)ethyl]butanediamide?

2-benzyl-N-[1-[(1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl)amino]-1-oxohex-5-yn-2-yl]-N'-methyl-N'-[2-(methylamino)ethyl]butanediamide has a molecular weight of 594.80 g/mol, XLogP of 2.01, 18 rotatable bonds, 5 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'-methyl-N'-[2-(methylamino)ethyl]butanediamide is sourced from PubChem (CID 22944254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).