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

C26H35ClN4O5 — CID 11489253

IUPAC[1-[(2-chloropyrimidin-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(Cl)n2)CCC1)C(O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C26H35ClN4O5/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/h5-7,9-10,12,15,18,20,22,32H,3-4,8,11,13-14,16-17H2,1-2H3,(H,29,33)(H,30,34)/t18-,20+,22?/m1/s1
InChIKeyANADALCAUFAUPN-XAFCGNCNSA-N
MW519.04 g/mol
LogP4.20
Rot. Bonds13

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

[1-[(2-chloropyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (PubChem CID 11489253) has the molecular formula C26H35ClN4O5 and a molecular weight of 519.04 g/mol. Its IUPAC name is [1-[(2-chloropyrimidin-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-chloropyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
PubChem CID11489253
Molecular FormulaC26H35ClN4O5
Molecular Weight519.04 g/mol
Exact Mass518.23
IUPAC Name[1-[(2-chloropyrimidin-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(Cl)n2)CCC1)C(O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C26H35ClN4O5/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/h5-7,9-10,12,15,18,20,22,32H,3-4,8,11,13-14,16-17H2,1-2H3,(H,29,33)(H,30,34)/t18-,20+,22?/m1/s1
InChIKeyANADALCAUFAUPN-XAFCGNCNSA-N
XLogP4.20
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.04
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [1-[(2-chloropyrimidin-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-chloropyrimidin-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-chloropyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (CID 11489253) is [1-[(2-chloropyrimidin-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-chloropyrimidin-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-chloropyrimidin-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(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)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The InChIKey is ANADALCAUFAUPN-XAFCGNCNSA-N. The full InChI is InChI=1S/C26H35ClN4O5/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/h5-7,9-10,12,15,18,20,22,32H,3-4,8,11,13-14,16-17H2,1-2H3,(H,29,33)(H,30,34)/t18-,20+,22?/m1/s1.
What are the key properties of [1-[(2-chloropyrimidin-4-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
[1-[(2-chloropyrimidin-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 519.04 g/mol, XLogP of 4.20, 13 rotatable bonds, 3 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)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is sourced from PubChem (CID 11489253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).