[1-(pyrimidin-2-yloxymethyl)cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

C26H34N4O5 — CID 10128045

IUPAC[1-(pyrimidin-2-yloxymethyl)cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCC1(COc2ncccn2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C26H34N4O5/c1-3-4-12-21(22(31)23(32)29-19(2)20-10-6-5-7-11-20)30-25(33)35-18-26(13-8-14-26)17-34-24-27-15-9-16-28-24/h5-7,9-11,15-16,19,21H,3-4,8,12-14,17-18H2,1-2H3,(H,29,32)(H,30,33)/t19-,21+/m1/s1
InChIKeyHJRBZKZMDKHROD-CTNGQTDRSA-N
MW482.58 g/mol
LogP3.76
Rot. Bonds13

About [1-(pyrimidin-2-yloxymethyl)cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

[1-(pyrimidin-2-yloxymethyl)cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (PubChem CID 10128045) has the molecular formula C26H34N4O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is [1-(pyrimidin-2-yloxymethyl)cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

Molecular Properties

Compound Name[1-(pyrimidin-2-yloxymethyl)cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
PubChem CID10128045
Molecular FormulaC26H34N4O5
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC Name[1-(pyrimidin-2-yloxymethyl)cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCC1(COc2ncccn2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C26H34N4O5/c1-3-4-12-21(22(31)23(32)29-19(2)20-10-6-5-7-11-20)30-25(33)35-18-26(13-8-14-26)17-34-24-27-15-9-16-28-24/h5-7,9-11,15-16,19,21H,3-4,8,12-14,17-18H2,1-2H3,(H,29,32)(H,30,33)/t19-,21+/m1/s1
InChIKeyHJRBZKZMDKHROD-CTNGQTDRSA-N
XLogP3.76
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(pyrimidin-2-yloxymethyl)cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The IUPAC name of [1-(pyrimidin-2-yloxymethyl)cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (CID 10128045) is [1-(pyrimidin-2-yloxymethyl)cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.
What is the SMILES notation for [1-(pyrimidin-2-yloxymethyl)cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The canonical SMILES for [1-(pyrimidin-2-yloxymethyl)cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is CCCC[C@H](NC(=O)OCC1(COc2ncccn2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of [1-(pyrimidin-2-yloxymethyl)cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The InChIKey is HJRBZKZMDKHROD-CTNGQTDRSA-N. The full InChI is InChI=1S/C26H34N4O5/c1-3-4-12-21(22(31)23(32)29-19(2)20-10-6-5-7-11-20)30-25(33)35-18-26(13-8-14-26)17-34-24-27-15-9-16-28-24/h5-7,9-11,15-16,19,21H,3-4,8,12-14,17-18H2,1-2H3,(H,29,32)(H,30,33)/t19-,21+/m1/s1.
What are the key properties of [1-(pyrimidin-2-yloxymethyl)cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
[1-(pyrimidin-2-yloxymethyl)cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate has a molecular weight of 482.58 g/mol, XLogP of 3.76, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(pyrimidin-2-yloxymethyl)cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is sourced from PubChem (CID 10128045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).