N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-N'-[3-ethyl-6-(methylamino)-6-oxohexan-3-yl]pentanediamide

C29H56N5O5P — CID 156733354

About N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-N'-[3-ethyl-6-(methylamino)-6-oxohexan-3-yl]pentanediamide

N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-N'-[3-ethyl-6-(methylamino)-6-oxohexan-3-yl]pentanediamide (PubChem CID 156733354) has the molecular formula C29H56N5O5P and a molecular weight of 585.77 g/mol. Its IUPAC name is N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-N'-[3-ethyl-6-(methylamino)-6-oxohexan-3-yl]pentanediamide.

Molecular Properties

• Compound Name: N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-N'-[3-ethyl-6-(methylamino)-6-oxohexan-3-yl]pentanediamide
• PubChem CID: 156733354
• Molecular Formula: C29H56N5O5P
• Molecular Weight: 585.77 g/mol
• Exact Mass: 585.40
• IUPAC Name: N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-N'-[3-ethyl-6-(methylamino)-6-oxohexan-3-yl]pentanediamide
• SMILES: CCC(CC)(CCC(=O)NC)NC(=O)CCCC(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C
• InChI: InChI=1S/C29H56N5O5P/c1-8-29(9-2,19-18-26(35)31-7)33-28(37)17-14-16-27(36)32-21-12-10-11-13-22-38-40(39-23-15-20-30)34(24(3)4)25(5)6/h24-25H,8-19,21-23H2,1-7H3,(H,31,35)(H,32,36)(H,33,37)
• InChIKey: HHZWNHVNFDWKLI-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 132.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.77
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-N'-[3-ethyl-6-(methylamino)-6-oxohexan-3-yl]pentanediamide?

The IUPAC name of N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-N'-[3-ethyl-6-(methylamino)-6-oxohexan-3-yl]pentanediamide (CID 156733354) is N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-N'-[3-ethyl-6-(methylamino)-6-oxohexan-3-yl]pentanediamide.

What is the SMILES notation for N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-N'-[3-ethyl-6-(methylamino)-6-oxohexan-3-yl]pentanediamide?

The canonical SMILES for N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-N'-[3-ethyl-6-(methylamino)-6-oxohexan-3-yl]pentanediamide is CCC(CC)(CCC(=O)NC)NC(=O)CCCC(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C.

What is the InChIKey of N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-N'-[3-ethyl-6-(methylamino)-6-oxohexan-3-yl]pentanediamide?

The InChIKey is HHZWNHVNFDWKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56N5O5P/c1-8-29(9-2,19-18-26(35)31-7)33-28(37)17-14-16-27(36)32-21-12-10-11-13-22-38-40(39-23-15-20-30)34(24(3)4)25(5)6/h24-25H,8-19,21-23H2,1-7H3,(H,31,35)(H,32,36)(H,33,37).

What are the key properties of N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-N'-[3-ethyl-6-(methylamino)-6-oxohexan-3-yl]pentanediamide?

N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-N'-[3-ethyl-6-(methylamino)-6-oxohexan-3-yl]pentanediamide has a molecular weight of 585.77 g/mol, XLogP of 5.33, 24 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-N'-[3-ethyl-6-(methylamino)-6-oxohexan-3-yl]pentanediamide is sourced from PubChem (CID 156733354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).