tert-butyl N-[3-[4-[2-[2-(bromomethyl)-6-[ethoxy(phenyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]propyl]carbamate;tert-butyl N-[3-[4-[2-[2-[ethoxy(phenyl)phosphoryl]-6-(hydroxymethyl)-4-pyridinyl]ethynyl]phenoxy]propyl]carbamate

C60H69BrN4O11P2 — CID 159844590

About tert-butyl N-[3-[4-[2-[2-(bromomethyl)-6-[ethoxy(phenyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]propyl]carbamate;tert-butyl N-[3-[4-[2-[2-[ethoxy(phenyl)phosphoryl]-6-(hydroxymethyl)-4-pyridinyl]ethynyl]phenoxy]propyl]carbamate

tert-butyl N-[3-[4-[2-[2-(bromomethyl)-6-[ethoxy(phenyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]propyl]carbamate;tert-butyl N-[3-[4-[2-[2-[ethoxy(phenyl)phosphoryl]-6-(hydroxymethyl)-4-pyridinyl]ethynyl]phenoxy]propyl]carbamate (PubChem CID 159844590) has the molecular formula C60H69BrN4O11P2 and a molecular weight of 1164.08 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[2-[2-(bromomethyl)-6-[ethoxy(phenyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]propyl]carbamate;tert-butyl N-[3-[4-[2-[2-[ethoxy(phenyl)phosphoryl]-6-(hydroxymethyl)-4-pyridinyl]ethynyl]phenoxy]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-[2-[2-(bromomethyl)-6-[ethoxy(phenyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]propyl]carbamate;tert-butyl N-[3-[4-[2-[2-[ethoxy(phenyl)phosphoryl]-6-(hydroxymethyl)-4-pyridinyl]ethynyl]phenoxy]propyl]carbamate
• PubChem CID: 159844590
• Molecular Formula: C60H69BrN4O11P2
• Molecular Weight: 1164.08 g/mol
• Exact Mass: 1162.36
• IUPAC Name: tert-butyl N-[3-[4-[2-[2-(bromomethyl)-6-[ethoxy(phenyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]propyl]carbamate;tert-butyl N-[3-[4-[2-[2-[ethoxy(phenyl)phosphoryl]-6-(hydroxymethyl)-4-pyridinyl]ethynyl]phenoxy]propyl]carbamate
• SMILES: CCOP(=O)(c1ccccc1)c1cc(C#Cc2ccc(OCCCNC(=O)OC(C)(C)C)cc2)cc(CBr)n1.CCOP(=O)(c1ccccc1)c1cc(C#Cc2ccc(OCCCNC(=O)OC(C)(C)C)cc2)cc(CO)n1
• InChI: InChI=1S/C30H34BrN2O5P.C30H35N2O6P/c1-5-37-39(35,27-10-7-6-8-11-27)28-21-24(20-25(22-31)33-28)13-12-23-14-16-26(17-15-23)36-19-9-18-32-29(34)38-30(2,3)4;1-5-37-39(35,27-10-7-6-8-11-27)28-21-24(20-25(22-33)32-28)13-12-23-14-16-26(17-15-23)36-19-9-18-31-29(34)38-30(2,3)4/h6-8,10-11,14-17,20-21H,5,9,18-19,22H2,1-4H3,(H,32,34);6-8,10-11,14-17,20-21,33H,5,9,18-19,22H2,1-4H3,(H,31,34)
• InChIKey: NPDBTECBRGWBMV-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 193.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1164.08
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[2-[2-(bromomethyl)-6-[ethoxy(phenyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]propyl]carbamate;tert-butyl N-[3-[4-[2-[2-[ethoxy(phenyl)phosphoryl]-6-(hydroxymethyl)-4-pyridinyl]ethynyl]phenoxy]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[4-[2-[2-(bromomethyl)-6-[ethoxy(phenyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]propyl]carbamate;tert-butyl N-[3-[4-[2-[2-[ethoxy(phenyl)phosphoryl]-6-(hydroxymethyl)-4-pyridinyl]ethynyl]phenoxy]propyl]carbamate (CID 159844590) is tert-butyl N-[3-[4-[2-[2-(bromomethyl)-6-[ethoxy(phenyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]propyl]carbamate;tert-butyl N-[3-[4-[2-[2-[ethoxy(phenyl)phosphoryl]-6-(hydroxymethyl)-4-pyridinyl]ethynyl]phenoxy]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[4-[2-[2-(bromomethyl)-6-[ethoxy(phenyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]propyl]carbamate;tert-butyl N-[3-[4-[2-[2-[ethoxy(phenyl)phosphoryl]-6-(hydroxymethyl)-4-pyridinyl]ethynyl]phenoxy]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[4-[2-[2-(bromomethyl)-6-[ethoxy(phenyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]propyl]carbamate;tert-butyl N-[3-[4-[2-[2-[ethoxy(phenyl)phosphoryl]-6-(hydroxymethyl)-4-pyridinyl]ethynyl]phenoxy]propyl]carbamate is CCOP(=O)(c1ccccc1)c1cc(C#Cc2ccc(OCCCNC(=O)OC(C)(C)C)cc2)cc(CBr)n1.CCOP(=O)(c1ccccc1)c1cc(C#Cc2ccc(OCCCNC(=O)OC(C)(C)C)cc2)cc(CO)n1.

What is the InChIKey of tert-butyl N-[3-[4-[2-[2-(bromomethyl)-6-[ethoxy(phenyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]propyl]carbamate;tert-butyl N-[3-[4-[2-[2-[ethoxy(phenyl)phosphoryl]-6-(hydroxymethyl)-4-pyridinyl]ethynyl]phenoxy]propyl]carbamate?

The InChIKey is NPDBTECBRGWBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrN2O5P.C30H35N2O6P/c1-5-37-39(35,27-10-7-6-8-11-27)28-21-24(20-25(22-31)33-28)13-12-23-14-16-26(17-15-23)36-19-9-18-32-29(34)38-30(2,3)4;1-5-37-39(35,27-10-7-6-8-11-27)28-21-24(20-25(22-33)32-28)13-12-23-14-16-26(17-15-23)36-19-9-18-31-29(34)38-30(2,3)4/h6-8,10-11,14-17,20-21H,5,9,18-19,22H2,1-4H3,(H,32,34);6-8,10-11,14-17,20-21,33H,5,9,18-19,22H2,1-4H3,(H,31,34).

What are the key properties of tert-butyl N-[3-[4-[2-[2-(bromomethyl)-6-[ethoxy(phenyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]propyl]carbamate;tert-butyl N-[3-[4-[2-[2-[ethoxy(phenyl)phosphoryl]-6-(hydroxymethyl)-4-pyridinyl]ethynyl]phenoxy]propyl]carbamate?

tert-butyl N-[3-[4-[2-[2-(bromomethyl)-6-[ethoxy(phenyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]propyl]carbamate;tert-butyl N-[3-[4-[2-[2-[ethoxy(phenyl)phosphoryl]-6-(hydroxymethyl)-4-pyridinyl]ethynyl]phenoxy]propyl]carbamate has a molecular weight of 1164.08 g/mol, XLogP of 10.47, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-[2-[2-(bromomethyl)-6-[ethoxy(phenyl)phosphoryl]-4-pyridinyl]ethynyl]phenoxy]propyl]carbamate;tert-butyl N-[3-[4-[2-[2-[ethoxy(phenyl)phosphoryl]-6-(hydroxymethyl)-4-pyridinyl]ethynyl]phenoxy]propyl]carbamate is sourced from PubChem (CID 159844590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).