3-[2-[2-[2-[[3-[(2-ethyl-2,4,4-trimethylpentyl)amino]-3-oxopropyl]-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]ethylamino]ethylamino]ethylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide

C44H91N7O3 — CID 90906538

About 3-[2-[2-[2-[[3-[(2-ethyl-2,4,4-trimethylpentyl)amino]-3-oxopropyl]-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]ethylamino]ethylamino]ethylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide

3-[2-[2-[2-[[3-[(2-ethyl-2,4,4-trimethylpentyl)amino]-3-oxopropyl]-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]ethylamino]ethylamino]ethylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide (PubChem CID 90906538) has the molecular formula C44H91N7O3 and a molecular weight of 766.26 g/mol. Its IUPAC name is 3-[2-[2-[2-[[3-[(2-ethyl-2,4,4-trimethylpentyl)amino]-3-oxopropyl]-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]ethylamino]ethylamino]ethylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[[3-[(2-ethyl-2,4,4-trimethylpentyl)amino]-3-oxopropyl]-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]ethylamino]ethylamino]ethylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide
• PubChem CID: 90906538
• Molecular Formula: C44H91N7O3
• Molecular Weight: 766.26 g/mol
• Exact Mass: 765.72
• IUPAC Name: 3-[2-[2-[2-[[3-[(2-ethyl-2,4,4-trimethylpentyl)amino]-3-oxopropyl]-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]ethylamino]ethylamino]ethylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide
• SMILES: CCC(C)(C)CC(C)(C)CNC(=O)CCN(CCNCCNCCNCCC(=O)NCC(C)(C)CC(C)(C)C)CCC(=O)NCC(C)(CC)CC(C)(C)C
• InChI: InChI=1S/C44H91N7O3/c1-16-41(9,10)32-43(13,14)34-49-37(53)19-27-51(28-20-38(54)50-35-44(15,17-2)31-40(6,7)8)29-26-47-25-24-46-23-22-45-21-18-36(52)48-33-42(11,12)30-39(3,4)5/h45-47H,16-35H2,1-15H3,(H,48,52)(H,49,53)(H,50,54)
• InChIKey: KHEASFILLKHSRU-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 126.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 30
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.26
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[[3-[(2-ethyl-2,4,4-trimethylpentyl)amino]-3-oxopropyl]-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]ethylamino]ethylamino]ethylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide?

The IUPAC name of 3-[2-[2-[2-[[3-[(2-ethyl-2,4,4-trimethylpentyl)amino]-3-oxopropyl]-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]ethylamino]ethylamino]ethylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide (CID 90906538) is 3-[2-[2-[2-[[3-[(2-ethyl-2,4,4-trimethylpentyl)amino]-3-oxopropyl]-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]ethylamino]ethylamino]ethylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide.

What is the SMILES notation for 3-[2-[2-[2-[[3-[(2-ethyl-2,4,4-trimethylpentyl)amino]-3-oxopropyl]-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]ethylamino]ethylamino]ethylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide?

The canonical SMILES for 3-[2-[2-[2-[[3-[(2-ethyl-2,4,4-trimethylpentyl)amino]-3-oxopropyl]-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]ethylamino]ethylamino]ethylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide is CCC(C)(C)CC(C)(C)CNC(=O)CCN(CCNCCNCCNCCC(=O)NCC(C)(C)CC(C)(C)C)CCC(=O)NCC(C)(CC)CC(C)(C)C.

What is the InChIKey of 3-[2-[2-[2-[[3-[(2-ethyl-2,4,4-trimethylpentyl)amino]-3-oxopropyl]-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]ethylamino]ethylamino]ethylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide?

The InChIKey is KHEASFILLKHSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H91N7O3/c1-16-41(9,10)32-43(13,14)34-49-37(53)19-27-51(28-20-38(54)50-35-44(15,17-2)31-40(6,7)8)29-26-47-25-24-46-23-22-45-21-18-36(52)48-33-42(11,12)30-39(3,4)5/h45-47H,16-35H2,1-15H3,(H,48,52)(H,49,53)(H,50,54).

What are the key properties of 3-[2-[2-[2-[[3-[(2-ethyl-2,4,4-trimethylpentyl)amino]-3-oxopropyl]-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]ethylamino]ethylamino]ethylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide?

3-[2-[2-[2-[[3-[(2-ethyl-2,4,4-trimethylpentyl)amino]-3-oxopropyl]-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]ethylamino]ethylamino]ethylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide has a molecular weight of 766.26 g/mol, XLogP of 6.74, 30 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[[3-[(2-ethyl-2,4,4-trimethylpentyl)amino]-3-oxopropyl]-[3-oxo-3-(2,2,4,4-tetramethylhexylamino)propyl]amino]ethylamino]ethylamino]ethylamino]-N-(2,2,4,4-tetramethylpentyl)propanamide is sourced from PubChem (CID 90906538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).