tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxypropoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate

C34H42ClFN2O7 — CID 161485029

About tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxypropoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate

tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxypropoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate (PubChem CID 161485029) has the molecular formula C34H42ClFN2O7 and a molecular weight of 645.17 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxypropoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxypropoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
• PubChem CID: 161485029
• Molecular Formula: C34H42ClFN2O7
• Molecular Weight: 645.17 g/mol
• Exact Mass: 644.27
• IUPAC Name: tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxypropoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
• SMILES: COc1cc(C(=O)CCC(C)(O)c2cc(C(C)(C)NC(=O)OC(C)(C)C)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OCC(C)O
• InChI: InChI=1S/C34H42ClFN2O7/c1-20(39)19-44-28-12-10-22(16-29(28)43-8)27(40)13-14-34(7,42)30-18-23(33(5,6)38-31(41)45-32(2,3)4)17-26(37-30)21-9-11-25(36)24(35)15-21/h9-12,15-18,20,39,42H,13-14,19H2,1-8H3,(H,38,41)
• InChIKey: PHCGSVLSLKGCHF-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 127.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.17
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxypropoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxypropoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate (CID 161485029) is tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxypropoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxypropoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxypropoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate is COc1cc(C(=O)CCC(C)(O)c2cc(C(C)(C)NC(=O)OC(C)(C)C)cc(-c3ccc(F)c(Cl)c3)n2)ccc1OCC(C)O.

What is the InChIKey of tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxypropoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?

The InChIKey is PHCGSVLSLKGCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClFN2O7/c1-20(39)19-44-28-12-10-22(16-29(28)43-8)27(40)13-14-34(7,42)30-18-23(33(5,6)38-31(41)45-32(2,3)4)17-26(37-30)21-9-11-25(36)24(35)15-21/h9-12,15-18,20,39,42H,13-14,19H2,1-8H3,(H,38,41).

What are the key properties of tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxypropoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?

tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxypropoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate has a molecular weight of 645.17 g/mol, XLogP of 6.94, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-[2-hydroxy-5-[4-(2-hydroxypropoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate is sourced from PubChem (CID 161485029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).