benzyl N-[2-[2-(4-cyanophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate

C37H39N3O7 — CID 158041779

About benzyl N-[2-[2-(4-cyanophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate

benzyl N-[2-[2-(4-cyanophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate (PubChem CID 158041779) has the molecular formula C37H39N3O7 and a molecular weight of 637.73 g/mol. Its IUPAC name is benzyl N-[2-[2-(4-cyanophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[2-(4-cyanophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate
• PubChem CID: 158041779
• Molecular Formula: C37H39N3O7
• Molecular Weight: 637.73 g/mol
• Exact Mass: 637.28
• IUPAC Name: benzyl N-[2-[2-(4-cyanophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-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)OCc3ccccc3)cc(-c3ccc(C#N)cc3)n2)ccc1OCCO
• InChI: InChI=1S/C37H39N3O7/c1-36(2,40-35(43)47-24-26-8-6-5-7-9-26)29-21-30(27-12-10-25(23-38)11-13-27)39-34(22-29)37(3,44)17-16-31(42)28-14-15-32(46-19-18-41)33(20-28)45-4/h5-15,20-22,41,44H,16-19,24H2,1-4H3,(H,40,43)
• InChIKey: UBTSASNEBOOHQV-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 151.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.73
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[2-(4-cyanophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?

The IUPAC name of benzyl N-[2-[2-(4-cyanophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate (CID 158041779) is benzyl N-[2-[2-(4-cyanophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[2-[2-(4-cyanophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?

The canonical SMILES for benzyl N-[2-[2-(4-cyanophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-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)OCc3ccccc3)cc(-c3ccc(C#N)cc3)n2)ccc1OCCO.

What is the InChIKey of benzyl N-[2-[2-(4-cyanophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?

The InChIKey is UBTSASNEBOOHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O7/c1-36(2,40-35(43)47-24-26-8-6-5-7-9-26)29-21-30(27-12-10-25(23-38)11-13-27)39-34(22-29)37(3,44)17-16-31(42)28-14-15-32(46-19-18-41)33(20-28)45-4/h5-15,20-22,41,44H,16-19,24H2,1-4H3,(H,40,43).

What are the key properties of benzyl N-[2-[2-(4-cyanophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate?

benzyl N-[2-[2-(4-cyanophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate has a molecular weight of 637.73 g/mol, XLogP of 6.03, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[2-(4-cyanophenyl)-6-[2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate is sourced from PubChem (CID 158041779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).