[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

C36H48N6O5 — CID 11273722

IUPAC[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
SMILESCCCC[C@H](NC(=O)OCC1(COc2ccnc(N3CCN(c4ccccc4)CC3)n2)CCC1)C(O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C36H48N6O5/c1-3-4-16-30(32(43)33(44)38-27(2)28-12-7-5-8-13-28)39-35(45)47-26-36(18-11-19-36)25-46-31-17-20-37-34(40-31)42-23-21-41(22-24-42)29-14-9-6-10-15-29/h5-10,12-15,17,20,27,30,32,43H,3-4,11,16,18-19,21-26H2,1-2H3,(H,38,44)(H,39,45)/t27-,30+,32?/m1/s1
InChIKeyWWHRBTSXQVQWSV-YDFYPMEXSA-N
MW644.82 g/mol
LogP4.88
Rot. Bonds15

About [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

[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 (PubChem CID 11273722) has the molecular formula C36H48N6O5 and a molecular weight of 644.82 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID11273722
Molecular FormulaC36H48N6O5
Molecular Weight644.82 g/mol
Exact Mass644.37
IUPAC Name[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
SMILESCCCC[C@H](NC(=O)OCC1(COc2ccnc(N3CCN(c4ccccc4)CC3)n2)CCC1)C(O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C36H48N6O5/c1-3-4-16-30(32(43)33(44)38-27(2)28-12-7-5-8-13-28)39-35(45)47-26-36(18-11-19-36)25-46-31-17-20-37-34(40-31)42-23-21-41(22-24-42)29-14-9-6-10-15-29/h5-10,12-15,17,20,27,30,32,43H,3-4,11,16,18-19,21-26H2,1-2H3,(H,38,44)(H,39,45)/t27-,30+,32?/m1/s1
InChIKeyWWHRBTSXQVQWSV-YDFYPMEXSA-N
XLogP4.88
TPSA129.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.82
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCC[C@H](NC(=O)OCC1(COc2ccnc(N3CCN(c4ccccc4)CC3)n2)CCC1)C(O)C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of [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?
The InChIKey is WWHRBTSXQVQWSV-YDFYPMEXSA-N. The full InChI is InChI=1S/C36H48N6O5/c1-3-4-16-30(32(43)33(44)38-27(2)28-12-7-5-8-13-28)39-35(45)47-26-36(18-11-19-36)25-46-31-17-20-37-34(40-31)42-23-21-41(22-24-42)29-14-9-6-10-15-29/h5-10,12-15,17,20,27,30,32,43H,3-4,11,16,18-19,21-26H2,1-2H3,(H,38,44)(H,39,45)/t27-,30+,32?/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 644.82 g/mol, XLogP of 4.88, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 11273722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).