(2-hexadecoxy-3-pentadecoxypropyl) N-[6-[(1-hydroxy-3-phenylbutan-2-yl)amino]-6-oxohexyl]carbamate

C51H94N2O6 — CID 59113822

About (2-hexadecoxy-3-pentadecoxypropyl) N-[6-[(1-hydroxy-3-phenylbutan-2-yl)amino]-6-oxohexyl]carbamate

(2-hexadecoxy-3-pentadecoxypropyl) N-[6-[(1-hydroxy-3-phenylbutan-2-yl)amino]-6-oxohexyl]carbamate (PubChem CID 59113822) has the molecular formula C51H94N2O6 and a molecular weight of 831.32 g/mol. Its IUPAC name is (2-hexadecoxy-3-pentadecoxypropyl) N-[6-[(1-hydroxy-3-phenylbutan-2-yl)amino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: (2-hexadecoxy-3-pentadecoxypropyl) N-[6-[(1-hydroxy-3-phenylbutan-2-yl)amino]-6-oxohexyl]carbamate
• PubChem CID: 59113822
• Molecular Formula: C51H94N2O6
• Molecular Weight: 831.32 g/mol
• Exact Mass: 830.71
• IUPAC Name: (2-hexadecoxy-3-pentadecoxypropyl) N-[6-[(1-hydroxy-3-phenylbutan-2-yl)amino]-6-oxohexyl]carbamate
• SMILES: CCCCCCCCCCCCCCCCOC(COCCCCCCCCCCCCCCC)COC(=O)NCCCCCC(=O)NC(CO)C(C)c1ccccc1
• InChI: InChI=1S/C51H94N2O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-36-42-58-48(44-57-41-35-27-25-23-21-19-17-15-13-11-9-7-5-2)45-59-51(56)52-40-34-30-33-39-50(55)53-49(43-54)46(3)47-37-31-29-32-38-47/h29,31-32,37-38,46,48-49,54H,4-28,30,33-36,39-45H2,1-3H3,(H,52,56)(H,53,55)
• InChIKey: CDZSZKQDFXOIAN-UHFFFAOYSA-N
• XLogP: 13.53
• TPSA: 106.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.32
LogP ≤ 5	13.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-hexadecoxy-3-pentadecoxypropyl) N-[6-[(1-hydroxy-3-phenylbutan-2-yl)amino]-6-oxohexyl]carbamate?

The IUPAC name of (2-hexadecoxy-3-pentadecoxypropyl) N-[6-[(1-hydroxy-3-phenylbutan-2-yl)amino]-6-oxohexyl]carbamate (CID 59113822) is (2-hexadecoxy-3-pentadecoxypropyl) N-[6-[(1-hydroxy-3-phenylbutan-2-yl)amino]-6-oxohexyl]carbamate.

What is the SMILES notation for (2-hexadecoxy-3-pentadecoxypropyl) N-[6-[(1-hydroxy-3-phenylbutan-2-yl)amino]-6-oxohexyl]carbamate?

The canonical SMILES for (2-hexadecoxy-3-pentadecoxypropyl) N-[6-[(1-hydroxy-3-phenylbutan-2-yl)amino]-6-oxohexyl]carbamate is CCCCCCCCCCCCCCCCOC(COCCCCCCCCCCCCCCC)COC(=O)NCCCCCC(=O)NC(CO)C(C)c1ccccc1.

What is the InChIKey of (2-hexadecoxy-3-pentadecoxypropyl) N-[6-[(1-hydroxy-3-phenylbutan-2-yl)amino]-6-oxohexyl]carbamate?

The InChIKey is CDZSZKQDFXOIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H94N2O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-36-42-58-48(44-57-41-35-27-25-23-21-19-17-15-13-11-9-7-5-2)45-59-51(56)52-40-34-30-33-39-50(55)53-49(43-54)46(3)47-37-31-29-32-38-47/h29,31-32,37-38,46,48-49,54H,4-28,30,33-36,39-45H2,1-3H3,(H,52,56)(H,53,55).

What are the key properties of (2-hexadecoxy-3-pentadecoxypropyl) N-[6-[(1-hydroxy-3-phenylbutan-2-yl)amino]-6-oxohexyl]carbamate?

(2-hexadecoxy-3-pentadecoxypropyl) N-[6-[(1-hydroxy-3-phenylbutan-2-yl)amino]-6-oxohexyl]carbamate has a molecular weight of 831.32 g/mol, XLogP of 13.53, 44 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-hexadecoxy-3-pentadecoxypropyl) N-[6-[(1-hydroxy-3-phenylbutan-2-yl)amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 59113822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).