[4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphite;ethane;2,2,4-trimethyl-4-(3-methylpentanoylamino)pentanamide

C33H63N4O7P — CID 145413225

About [4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphite;ethane;2,2,4-trimethyl-4-(3-methylpentanoylamino)pentanamide

[4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphite;ethane;2,2,4-trimethyl-4-(3-methylpentanoylamino)pentanamide (PubChem CID 145413225) has the molecular formula C33H63N4O7P and a molecular weight of 658.86 g/mol. Its IUPAC name is [4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphite;ethane;2,2,4-trimethyl-4-(3-methylpentanoylamino)pentanamide.

Molecular Properties

• Compound Name: [4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphite;ethane;2,2,4-trimethyl-4-(3-methylpentanoylamino)pentanamide
• PubChem CID: 145413225
• Molecular Formula: C33H63N4O7P
• Molecular Weight: 658.86 g/mol
• Exact Mass: 658.44
• IUPAC Name: [4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphite;ethane;2,2,4-trimethyl-4-(3-methylpentanoylamino)pentanamide
• SMILES: CC.CC.CCC(C)CC(=O)NC(C)(C)CC(C)(C)C(N)=O.CCCCCC(=O)NC(Cc1ccc(OP(O)O)cc1)C(N)=O
• InChI: InChI=1S/C15H23N2O5P.C14H28N2O2.2C2H6/c1-2-3-4-5-14(18)17-13(15(16)19)10-11-6-8-12(9-7-11)22-23(20)21;1-7-10(2)8-11(17)16-14(5,6)9-13(3,4)12(15)18;2*1-2/h6-9,13,20-21H,2-5,10H2,1H3,(H2,16,19)(H,17,18);10H,7-9H2,1-6H3,(H2,15,18)(H,16,17);2*1-2H3
• InChIKey: IWPRQGAGMDTHDH-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 194.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.86
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	6
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 [4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphite;ethane;2,2,4-trimethyl-4-(3-methylpentanoylamino)pentanamide?

The IUPAC name of [4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphite;ethane;2,2,4-trimethyl-4-(3-methylpentanoylamino)pentanamide (CID 145413225) is [4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphite;ethane;2,2,4-trimethyl-4-(3-methylpentanoylamino)pentanamide.

What is the SMILES notation for [4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphite;ethane;2,2,4-trimethyl-4-(3-methylpentanoylamino)pentanamide?

The canonical SMILES for [4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphite;ethane;2,2,4-trimethyl-4-(3-methylpentanoylamino)pentanamide is CC.CC.CCC(C)CC(=O)NC(C)(C)CC(C)(C)C(N)=O.CCCCCC(=O)NC(Cc1ccc(OP(O)O)cc1)C(N)=O.

What is the InChIKey of [4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphite;ethane;2,2,4-trimethyl-4-(3-methylpentanoylamino)pentanamide?

The InChIKey is IWPRQGAGMDTHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N2O5P.C14H28N2O2.2C2H6/c1-2-3-4-5-14(18)17-13(15(16)19)10-11-6-8-12(9-7-11)22-23(20)21;1-7-10(2)8-11(17)16-14(5,6)9-13(3,4)12(15)18;2*1-2/h6-9,13,20-21H,2-5,10H2,1H3,(H2,16,19)(H,17,18);10H,7-9H2,1-6H3,(H2,15,18)(H,16,17);2*1-2H3.

What are the key properties of [4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphite;ethane;2,2,4-trimethyl-4-(3-methylpentanoylamino)pentanamide?

[4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphite;ethane;2,2,4-trimethyl-4-(3-methylpentanoylamino)pentanamide has a molecular weight of 658.86 g/mol, XLogP of 5.64, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-amino-2-(hexanoylamino)-3-oxopropyl]phenyl] dihydrogen phosphite;ethane;2,2,4-trimethyl-4-(3-methylpentanoylamino)pentanamide is sourced from PubChem (CID 145413225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).