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

C26H30ClN5O5 — CID 11613409

IUPAC[(2R)-2-[[4-[5-[[(1S)-2-acetyloxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] acetate
SMILESCC[C@H](COC(C)=O)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(C)=O)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C26H30ClN5O5/c1-5-21(13-36-16(3)33)30-26-29-11-15(2)24(32-26)19-10-22(28-12-19)25(35)31-23(14-37-17(4)34)18-7-6-8-20(27)9-18/h6-12,21,23,28H,5,13-14H2,1-4H3,(H,31,35)(H,29,30,32)/t21-,23-/m1/s1
InChIKeyAXWSRFAGKSNQET-FYYLOGMGSA-N
MW528.01 g/mol
LogP4.22
Rot. Bonds11

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

[(2R)-2-[[4-[5-[[(1S)-2-acetyloxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] acetate (PubChem CID 11613409) has the molecular formula C26H30ClN5O5 and a molecular weight of 528.01 g/mol. Its IUPAC name is [(2R)-2-[[4-[5-[[(1S)-2-acetyloxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[[4-[5-[[(1S)-2-acetyloxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] acetate
PubChem CID11613409
Molecular FormulaC26H30ClN5O5
Molecular Weight528.01 g/mol
Exact Mass527.19
IUPAC Name[(2R)-2-[[4-[5-[[(1S)-2-acetyloxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] acetate
SMILESCC[C@H](COC(C)=O)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(C)=O)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C26H30ClN5O5/c1-5-21(13-36-16(3)33)30-26-29-11-15(2)24(32-26)19-10-22(28-12-19)25(35)31-23(14-37-17(4)34)18-7-6-8-20(27)9-18/h6-12,21,23,28H,5,13-14H2,1-4H3,(H,31,35)(H,29,30,32)/t21-,23-/m1/s1
InChIKeyAXWSRFAGKSNQET-FYYLOGMGSA-N
XLogP4.22
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.01
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[4-[5-[[(1S)-2-acetyloxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] acetate?
The IUPAC name of [(2R)-2-[[4-[5-[[(1S)-2-acetyloxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] acetate (CID 11613409) is [(2R)-2-[[4-[5-[[(1S)-2-acetyloxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] acetate.
What is the SMILES notation for [(2R)-2-[[4-[5-[[(1S)-2-acetyloxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] acetate?
The canonical SMILES for [(2R)-2-[[4-[5-[[(1S)-2-acetyloxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] acetate is CC[C@H](COC(C)=O)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(C)=O)c3cccc(Cl)c3)c2)n1.
What is the InChIKey of [(2R)-2-[[4-[5-[[(1S)-2-acetyloxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] acetate?
The InChIKey is AXWSRFAGKSNQET-FYYLOGMGSA-N. The full InChI is InChI=1S/C26H30ClN5O5/c1-5-21(13-36-16(3)33)30-26-29-11-15(2)24(32-26)19-10-22(28-12-19)25(35)31-23(14-37-17(4)34)18-7-6-8-20(27)9-18/h6-12,21,23,28H,5,13-14H2,1-4H3,(H,31,35)(H,29,30,32)/t21-,23-/m1/s1.
What are the key properties of [(2R)-2-[[4-[5-[[(1S)-2-acetyloxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] acetate?
[(2R)-2-[[4-[5-[[(1S)-2-acetyloxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] acetate has a molecular weight of 528.01 g/mol, XLogP of 4.22, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[4-[5-[[(1S)-2-acetyloxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] acetate is sourced from PubChem (CID 11613409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).