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

C25H28ClN5O5 — CID 91899396

IUPAC[(2S)-2-[[4-[5-[[(1S)-2-acetyloxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]propyl] acetate
SMILESCC(=O)OC[C@H](C)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(C)=O)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C25H28ClN5O5/c1-14-10-28-25(29-15(2)12-35-16(3)32)31-23(14)19-9-21(27-11-19)24(34)30-22(13-36-17(4)33)18-6-5-7-20(26)8-18/h5-11,15,22,27H,12-13H2,1-4H3,(H,30,34)(H,28,29,31)/t15-,22+/m0/s1
InChIKeyNRODCLDQQBDSOA-OYHNWAKOSA-N
MW513.98 g/mol
LogP3.83
Rot. Bonds10

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

[(2S)-2-[[4-[5-[[(1S)-2-acetyloxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]propyl] acetate (PubChem CID 91899396) has the molecular formula C25H28ClN5O5 and a molecular weight of 513.98 g/mol. Its IUPAC name is [(2S)-2-[[4-[5-[[(1S)-2-acetyloxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]propyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[[4-[5-[[(1S)-2-acetyloxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]propyl] acetate
PubChem CID91899396
Molecular FormulaC25H28ClN5O5
Molecular Weight513.98 g/mol
Exact Mass513.18
IUPAC Name[(2S)-2-[[4-[5-[[(1S)-2-acetyloxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]propyl] acetate
SMILESCC(=O)OC[C@H](C)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(C)=O)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C25H28ClN5O5/c1-14-10-28-25(29-15(2)12-35-16(3)32)31-23(14)19-9-21(27-11-19)24(34)30-22(13-36-17(4)33)18-6-5-7-20(26)8-18/h5-11,15,22,27H,12-13H2,1-4H3,(H,30,34)(H,28,29,31)/t15-,22+/m0/s1
InChIKeyNRODCLDQQBDSOA-OYHNWAKOSA-N
XLogP3.83
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.98
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[4-[5-[[(1S)-2-acetyloxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]propyl] acetate?
The IUPAC name of [(2S)-2-[[4-[5-[[(1S)-2-acetyloxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]propyl] acetate (CID 91899396) is [(2S)-2-[[4-[5-[[(1S)-2-acetyloxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]propyl] acetate.
What is the SMILES notation for [(2S)-2-[[4-[5-[[(1S)-2-acetyloxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]propyl] acetate?
The canonical SMILES for [(2S)-2-[[4-[5-[[(1S)-2-acetyloxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]propyl] acetate is CC(=O)OC[C@H](C)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(C)=O)c3cccc(Cl)c3)c2)n1.
What is the InChIKey of [(2S)-2-[[4-[5-[[(1S)-2-acetyloxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]propyl] acetate?
The InChIKey is NRODCLDQQBDSOA-OYHNWAKOSA-N. The full InChI is InChI=1S/C25H28ClN5O5/c1-14-10-28-25(29-15(2)12-35-16(3)32)31-23(14)19-9-21(27-11-19)24(34)30-22(13-36-17(4)33)18-6-5-7-20(26)8-18/h5-11,15,22,27H,12-13H2,1-4H3,(H,30,34)(H,28,29,31)/t15-,22+/m0/s1.
What are the key properties of [(2S)-2-[[4-[5-[[(1S)-2-acetyloxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]propyl] acetate?
[(2S)-2-[[4-[5-[[(1S)-2-acetyloxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]propyl] acetate has a molecular weight of 513.98 g/mol, XLogP of 3.83, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[4-[5-[[(1S)-2-acetyloxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]propyl] acetate is sourced from PubChem (CID 91899396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).