pyridin-4-ylmethyl N-[(2S)-1-[benzyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C24H25N3O4 — CID 44543850

IUPACpyridin-4-ylmethyl N-[(2S)-1-[benzyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCN(Cc1ccccc1)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccncc1
InChIInChI=1S/C24H25N3O4/c1-27(16-19-5-3-2-4-6-19)23(29)22(15-18-7-9-21(28)10-8-18)26-24(30)31-17-20-11-13-25-14-12-20/h2-14,22,28H,15-17H2,1H3,(H,26,30)/t22-/m0/s1
InChIKeyCEMJRJDLOBJDFO-QFIPXVFZSA-N
MW419.48 g/mol
LogP3.28
Rot. Bonds8

About pyridin-4-ylmethyl N-[(2S)-1-[benzyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

pyridin-4-ylmethyl N-[(2S)-1-[benzyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 44543850) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is pyridin-4-ylmethyl N-[(2S)-1-[benzyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namepyridin-4-ylmethyl N-[(2S)-1-[benzyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
PubChem CID44543850
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Namepyridin-4-ylmethyl N-[(2S)-1-[benzyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCN(Cc1ccccc1)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccncc1
InChIInChI=1S/C24H25N3O4/c1-27(16-19-5-3-2-4-6-19)23(29)22(15-18-7-9-21(28)10-8-18)26-24(30)31-17-20-11-13-25-14-12-20/h2-14,22,28H,15-17H2,1H3,(H,26,30)/t22-/m0/s1
InChIKeyCEMJRJDLOBJDFO-QFIPXVFZSA-N
XLogP3.28
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl N-[(2S)-1-[benzyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of pyridin-4-ylmethyl N-[(2S)-1-[benzyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 44543850) is pyridin-4-ylmethyl N-[(2S)-1-[benzyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for pyridin-4-ylmethyl N-[(2S)-1-[benzyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for pyridin-4-ylmethyl N-[(2S)-1-[benzyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccncc1.
What is the InChIKey of pyridin-4-ylmethyl N-[(2S)-1-[benzyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is CEMJRJDLOBJDFO-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-27(16-19-5-3-2-4-6-19)23(29)22(15-18-7-9-21(28)10-8-18)26-24(30)31-17-20-11-13-25-14-12-20/h2-14,22,28H,15-17H2,1H3,(H,26,30)/t22-/m0/s1.
What are the key properties of pyridin-4-ylmethyl N-[(2S)-1-[benzyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
pyridin-4-ylmethyl N-[(2S)-1-[benzyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 419.48 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylmethyl N-[(2S)-1-[benzyl(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 44543850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).