[1-[(2-chloropyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

C26H33ClN4O5 — CID 10152540

IUPAC[1-[(2-chloropyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCC1(COc2ccnc(Cl)n2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C26H33ClN4O5/c1-3-4-11-20(22(32)23(33)29-18(2)19-9-6-5-7-10-19)30-25(34)36-17-26(13-8-14-26)16-35-21-12-15-28-24(27)31-21/h5-7,9-10,12,15,18,20H,3-4,8,11,13-14,16-17H2,1-2H3,(H,29,33)(H,30,34)/t18-,20+/m1/s1
InChIKeyXYVHJUXIUAARMN-QUCCMNQESA-N
MW517.03 g/mol
LogP4.41
Rot. Bonds13

About [1-[(2-chloropyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

[1-[(2-chloropyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (PubChem CID 10152540) has the molecular formula C26H33ClN4O5 and a molecular weight of 517.03 g/mol. Its IUPAC name is [1-[(2-chloropyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

Molecular Properties

Compound Name[1-[(2-chloropyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
PubChem CID10152540
Molecular FormulaC26H33ClN4O5
Molecular Weight517.03 g/mol
Exact Mass516.21
IUPAC Name[1-[(2-chloropyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCC1(COc2ccnc(Cl)n2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C26H33ClN4O5/c1-3-4-11-20(22(32)23(33)29-18(2)19-9-6-5-7-10-19)30-25(34)36-17-26(13-8-14-26)16-35-21-12-15-28-24(27)31-21/h5-7,9-10,12,15,18,20H,3-4,8,11,13-14,16-17H2,1-2H3,(H,29,33)(H,30,34)/t18-,20+/m1/s1
InChIKeyXYVHJUXIUAARMN-QUCCMNQESA-N
XLogP4.41
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.03
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-[(2-chloropyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate with MolForge

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Related Compounds

[1-(1-Phenyl-ethylaminooxalyl)-pentyl]-carbamic acid 1-(pyrimidin-2-yloxymethyl)-cyclobutylmethyl ester
CID 10128045
[1-(1-Phenyl-ethylaminooxalyl)-pentyl]-carbamic acid 1-(2-morpholin-4-yl-pyrimidin-4-yloxymethyl)-cyclobutylmethyl ester
CID 10128987
[1-(1-Phenyl-ethylaminooxalyl)-pentyl]-carbamic acid 1-[2-(4-phenyl-piperazin-1-yl)-pyrimidin-4-yloxymethyl]-cyclobutylmethyl ester
CID 10129345
[1-(1-Phenyl-ethylaminooxalyl)-pentyl]-carbamic acid 1-[2-(4-methyl-piperazin-1-yl)-pyrimidin-4-yloxymethyl]-cyclobutylmethyl ester
CID 10196730
[1-(1-Phenyl-ethylaminooxalyl)-pentyl]-carbamic acid 1-[3-(2-chloro-pyrimidin-4-yloxy)-propyl]-cyclobutylmethyl ester
CID 11214912
(2S)-2-[(4-ethoxypyrimidin-2-yl)amino]-3-phenylpropanamide
CID 50975266
2-[(4-methoxypyrimidin-2-yl)amino]-N,N-dimethyl-3-phenylpropanamide
CID 75433246
[1-[[2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
CID 11273722
[1-[(2-morpholin-4-ylpyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
CID 11307619
[1-[[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
CID 11444633
(1-{[(2-chloro-4-pyrimidinyl)oxy]methyl}cyclobutyl)methyl (1S)-1-(1-hydroxy-2-oxo-2-{[(1R)-1-phenylethyl]amino}ethyl)pentylcarbamate
CID 11489253
[1-[3-(2-chloropyrimidin-4-yl)oxypropyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
CID 11489681

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloropyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The IUPAC name of [1-[(2-chloropyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (CID 10152540) is [1-[(2-chloropyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.
What is the SMILES notation for [1-[(2-chloropyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The canonical SMILES for [1-[(2-chloropyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is CCCC[C@H](NC(=O)OCC1(COc2ccnc(Cl)n2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of [1-[(2-chloropyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The InChIKey is XYVHJUXIUAARMN-QUCCMNQESA-N. The full InChI is InChI=1S/C26H33ClN4O5/c1-3-4-11-20(22(32)23(33)29-18(2)19-9-6-5-7-10-19)30-25(34)36-17-26(13-8-14-26)16-35-21-12-15-28-24(27)31-21/h5-7,9-10,12,15,18,20H,3-4,8,11,13-14,16-17H2,1-2H3,(H,29,33)(H,30,34)/t18-,20+/m1/s1.
What are the key properties of [1-[(2-chloropyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
[1-[(2-chloropyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate has a molecular weight of 517.03 g/mol, XLogP of 4.41, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloropyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is sourced from PubChem (CID 10152540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).