tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloro-3-pyridinyl)-6-[4-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]hexan-2-yl]carbamate

C38H55ClN4O5Si — CID 123449958

About tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloro-3-pyridinyl)-6-[4-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]hexan-2-yl]carbamate

tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloro-3-pyridinyl)-6-[4-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]hexan-2-yl]carbamate (PubChem CID 123449958) has the molecular formula C38H55ClN4O5Si and a molecular weight of 711.42 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloro-3-pyridinyl)-6-[4-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]hexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloro-3-pyridinyl)-6-[4-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]hexan-2-yl]carbamate
• PubChem CID: 123449958
• Molecular Formula: C38H55ClN4O5Si
• Molecular Weight: 711.42 g/mol
• Exact Mass: 710.36
• IUPAC Name: tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloro-3-pyridinyl)-6-[4-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]hexan-2-yl]carbamate
• SMILES: CC(O)c1cncc(CN(C)C(=O)c2ccc(CCCCC(NC(=O)OC(C)(C)C)C(O[Si](C)(C)C(C)(C)C)c3ccc(Cl)nc3)cc2)c1
• InChI: InChI=1S/C38H55ClN4O5Si/c1-26(44)31-21-28(22-40-23-31)25-43(8)35(45)29-17-15-27(16-18-29)13-11-12-14-32(42-36(46)47-37(2,3)4)34(30-19-20-33(39)41-24-30)48-49(9,10)38(5,6)7/h15-24,26,32,34,44H,11-14,25H2,1-10H3,(H,42,46)
• InChIKey: IFWVODOGLBYLAL-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.42
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloro-3-pyridinyl)-6-[4-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]hexan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloro-3-pyridinyl)-6-[4-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]hexan-2-yl]carbamate (CID 123449958) is tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloro-3-pyridinyl)-6-[4-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]hexan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloro-3-pyridinyl)-6-[4-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]hexan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloro-3-pyridinyl)-6-[4-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]hexan-2-yl]carbamate is CC(O)c1cncc(CN(C)C(=O)c2ccc(CCCCC(NC(=O)OC(C)(C)C)C(O[Si](C)(C)C(C)(C)C)c3ccc(Cl)nc3)cc2)c1.

What is the InChIKey of tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloro-3-pyridinyl)-6-[4-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]hexan-2-yl]carbamate?

The InChIKey is IFWVODOGLBYLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55ClN4O5Si/c1-26(44)31-21-28(22-40-23-31)25-43(8)35(45)29-17-15-27(16-18-29)13-11-12-14-32(42-36(46)47-37(2,3)4)34(30-19-20-33(39)41-24-30)48-49(9,10)38(5,6)7/h15-24,26,32,34,44H,11-14,25H2,1-10H3,(H,42,46).

What are the key properties of tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloro-3-pyridinyl)-6-[4-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]hexan-2-yl]carbamate?

tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloro-3-pyridinyl)-6-[4-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]hexan-2-yl]carbamate has a molecular weight of 711.42 g/mol, XLogP of 8.82, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[tert-butyl(dimethyl)silyl]oxy-1-(6-chloro-3-pyridinyl)-6-[4-[[5-(1-hydroxyethyl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]hexan-2-yl]carbamate is sourced from PubChem (CID 123449958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).