tert-butyl N-[2-[2-[5-[4-cyclopropyloxy-3-(2-hydroxyethoxy)phenyl]-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate

C35H43FN2O7 — CID 157096513

About tert-butyl N-[2-[2-[5-[4-cyclopropyloxy-3-(2-hydroxyethoxy)phenyl]-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate

tert-butyl N-[2-[2-[5-[4-cyclopropyloxy-3-(2-hydroxyethoxy)phenyl]-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate (PubChem CID 157096513) has the molecular formula C35H43FN2O7 and a molecular weight of 622.73 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[5-[4-cyclopropyloxy-3-(2-hydroxyethoxy)phenyl]-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[5-[4-cyclopropyloxy-3-(2-hydroxyethoxy)phenyl]-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate
• PubChem CID: 157096513
• Molecular Formula: C35H43FN2O7
• Molecular Weight: 622.73 g/mol
• Exact Mass: 622.31
• IUPAC Name: tert-butyl N-[2-[2-[5-[4-cyclopropyloxy-3-(2-hydroxyethoxy)phenyl]-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(C)(C)c1cc(-c2ccc(F)cc2)nc(C(C)(O)CCC(=O)c2ccc(OC3CC3)c(OCCO)c2)c1
• InChI: InChI=1S/C35H43FN2O7/c1-33(2,3)45-32(41)38-34(4,5)24-20-27(22-7-10-25(36)11-8-22)37-31(21-24)35(6,42)16-15-28(40)23-9-14-29(44-26-12-13-26)30(19-23)43-18-17-39/h7-11,14,19-21,26,39,42H,12-13,15-18H2,1-6H3,(H,38,41)
• InChIKey: UKHXPHYIUNGYKR-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 127.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.73
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-[2-[5-[4-cyclopropyloxy-3-(2-hydroxyethoxy)phenyl]-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate (CID 157096513) is tert-butyl N-[2-[2-[5-[4-cyclopropyloxy-3-(2-hydroxyethoxy)phenyl]-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[2-[5-[4-cyclopropyloxy-3-(2-hydroxyethoxy)phenyl]-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)c1cc(-c2ccc(F)cc2)nc(C(C)(O)CCC(=O)c2ccc(OC3CC3)c(OCCO)c2)c1.

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

The InChIKey is UKHXPHYIUNGYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43FN2O7/c1-33(2,3)45-32(41)38-34(4,5)24-20-27(22-7-10-25(36)11-8-22)37-31(21-24)35(6,42)16-15-28(40)23-9-14-29(44-26-12-13-26)30(19-23)43-18-17-39/h7-11,14,19-21,26,39,42H,12-13,15-18H2,1-6H3,(H,38,41).

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

tert-butyl N-[2-[2-[5-[4-cyclopropyloxy-3-(2-hydroxyethoxy)phenyl]-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate has a molecular weight of 622.73 g/mol, XLogP of 6.43, 13 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-[5-[4-cyclopropyloxy-3-(2-hydroxyethoxy)phenyl]-2-hydroxy-5-oxopentan-2-yl]-6-(4-fluorophenyl)-4-pyridinyl]propan-2-yl]carbamate is sourced from PubChem (CID 157096513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).