[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

C31H46N6O5 — CID 11444633

IUPAC[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
SMILESCCCC[C@H](NC(=O)OCC1(COc2ccnc(N3CCN(C)CC3)n2)CCC1)C(O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C31H46N6O5/c1-4-5-12-25(27(38)28(39)33-23(2)24-10-7-6-8-11-24)34-30(40)42-22-31(14-9-15-31)21-41-26-13-16-32-29(35-26)37-19-17-36(3)18-20-37/h6-8,10-11,13,16,23,25,27,38H,4-5,9,12,14-15,17-22H2,1-3H3,(H,33,39)(H,34,40)/t23-,25+,27?/m1/s1
InChIKeyKDTBIOHNLMNXIQ-XYLRWGSLSA-N
MW582.75 g/mol
LogP3.30
Rot. Bonds14

About [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

[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 (PubChem CID 11444633) has the molecular formula C31H46N6O5 and a molecular weight of 582.75 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID11444633
Molecular FormulaC31H46N6O5
Molecular Weight582.75 g/mol
Exact Mass582.35
IUPAC Name[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
SMILESCCCC[C@H](NC(=O)OCC1(COc2ccnc(N3CCN(C)CC3)n2)CCC1)C(O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C31H46N6O5/c1-4-5-12-25(27(38)28(39)33-23(2)24-10-7-6-8-11-24)34-30(40)42-22-31(14-9-15-31)21-41-26-13-16-32-29(35-26)37-19-17-36(3)18-20-37/h6-8,10-11,13,16,23,25,27,38H,4-5,9,12,14-15,17-22H2,1-3H3,(H,33,39)(H,34,40)/t23-,25+,27?/m1/s1
InChIKeyKDTBIOHNLMNXIQ-XYLRWGSLSA-N
XLogP3.30
TPSA129.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.75
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCC[C@H](NC(=O)OCC1(COc2ccnc(N3CCN(C)CC3)n2)CCC1)C(O)C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of [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?
The InChIKey is KDTBIOHNLMNXIQ-XYLRWGSLSA-N. The full InChI is InChI=1S/C31H46N6O5/c1-4-5-12-25(27(38)28(39)33-23(2)24-10-7-6-8-11-24)34-30(40)42-22-31(14-9-15-31)21-41-26-13-16-32-29(35-26)37-19-17-36(3)18-20-37/h6-8,10-11,13,16,23,25,27,38H,4-5,9,12,14-15,17-22H2,1-3H3,(H,33,39)(H,34,40)/t23-,25+,27?/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 582.75 g/mol, XLogP of 3.30, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 11444633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).