[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-methylpropanoate

C26H32ClN5O4 — CID 11504482

IUPAC[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-methylpropanoate
SMILESCC[C@H](COC(=O)C(C)C)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C26H32ClN5O4/c1-5-20(14-36-25(35)15(2)3)30-26-29-11-16(4)23(32-26)18-10-21(28-12-18)24(34)31-22(13-33)17-7-6-8-19(27)9-17/h6-12,15,20,22,28,33H,5,13-14H2,1-4H3,(H,31,34)(H,29,30,32)/t20-,22-/m1/s1
InChIKeyXPOZZKOVMATINF-IFMALSPDSA-N
MW514.03 g/mol
LogP4.29
Rot. Bonds11

About [(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-methylpropanoate

[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-methylpropanoate (PubChem CID 11504482) has the molecular formula C26H32ClN5O4 and a molecular weight of 514.03 g/mol. Its IUPAC name is [(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-methylpropanoate
PubChem CID11504482
Molecular FormulaC26H32ClN5O4
Molecular Weight514.03 g/mol
Exact Mass513.21
IUPAC Name[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-methylpropanoate
SMILESCC[C@H](COC(=O)C(C)C)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C26H32ClN5O4/c1-5-20(14-36-25(35)15(2)3)30-26-29-11-16(4)23(32-26)18-10-21(28-12-18)24(34)31-22(13-33)17-7-6-8-19(27)9-17/h6-12,15,20,22,28,33H,5,13-14H2,1-4H3,(H,31,34)(H,29,30,32)/t20-,22-/m1/s1
InChIKeyXPOZZKOVMATINF-IFMALSPDSA-N
XLogP4.29
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.03
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-methylpropanoate?
The IUPAC name of [(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-methylpropanoate (CID 11504482) is [(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-methylpropanoate.
What is the SMILES notation for [(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-methylpropanoate?
The canonical SMILES for [(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-methylpropanoate is CC[C@H](COC(=O)C(C)C)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1.
What is the InChIKey of [(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-methylpropanoate?
The InChIKey is XPOZZKOVMATINF-IFMALSPDSA-N. The full InChI is InChI=1S/C26H32ClN5O4/c1-5-20(14-36-25(35)15(2)3)30-26-29-11-16(4)23(32-26)18-10-21(28-12-18)24(34)31-22(13-33)17-7-6-8-19(27)9-17/h6-12,15,20,22,28,33H,5,13-14H2,1-4H3,(H,31,34)(H,29,30,32)/t20-,22-/m1/s1.
What are the key properties of [(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-methylpropanoate?
[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-methylpropanoate has a molecular weight of 514.03 g/mol, XLogP of 4.29, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-methylpropanoate is sourced from PubChem (CID 11504482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).