[(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

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 CID: 11613409
• Molecular Formula: C26H30ClN5O5
• Molecular Weight: 528.01 g/mol
• Exact Mass: 527.19
• 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
• SMILES: 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
• InChI: 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
• InChIKey: AXWSRFAGKSNQET-FYYLOGMGSA-N
• XLogP: 4.22
• TPSA: 135.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.01
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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).