[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-amino-2-methylpropanoate

C26H33ClN6O4 — CID 11656637

IUPAC[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-amino-2-methylpropanoate
SMILESCC[C@H](CO)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)C(C)(C)N)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C26H33ClN6O4/c1-5-19(13-34)31-25-30-11-15(2)22(33-25)17-10-20(29-12-17)23(35)32-21(14-37-24(36)26(3,4)28)16-7-6-8-18(27)9-16/h6-12,19,21,29,34H,5,13-14,28H2,1-4H3,(H,32,35)(H,30,31,33)/t19-,21-/m1/s1
InChIKeyWRUPPKPNMGMMHD-TZIWHRDSSA-N
MW529.04 g/mol
LogP3.37
Rot. Bonds11

About [(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-amino-2-methylpropanoate

[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-amino-2-methylpropanoate (PubChem CID 11656637) has the molecular formula C26H33ClN6O4 and a molecular weight of 529.04 g/mol. Its IUPAC name is [(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-amino-2-methylpropanoate.

Molecular Properties

Compound Name[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-amino-2-methylpropanoate
PubChem CID11656637
Molecular FormulaC26H33ClN6O4
Molecular Weight529.04 g/mol
Exact Mass528.23
IUPAC Name[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-amino-2-methylpropanoate
SMILESCC[C@H](CO)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)C(C)(C)N)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C26H33ClN6O4/c1-5-19(13-34)31-25-30-11-15(2)22(33-25)17-10-20(29-12-17)23(35)32-21(14-37-24(36)26(3,4)28)16-7-6-8-18(27)9-16/h6-12,19,21,29,34H,5,13-14,28H2,1-4H3,(H,32,35)(H,30,31,33)/t19-,21-/m1/s1
InChIKeyWRUPPKPNMGMMHD-TZIWHRDSSA-N
XLogP3.37
TPSA155.25 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.04
LogP ≤ 53.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze [(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-amino-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-amino-2-methylpropanoate?
The IUPAC name of [(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-amino-2-methylpropanoate (CID 11656637) is [(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-amino-2-methylpropanoate.
What is the SMILES notation for [(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-amino-2-methylpropanoate?
The canonical SMILES for [(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-amino-2-methylpropanoate is CC[C@H](CO)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](COC(=O)C(C)(C)N)c3cccc(Cl)c3)c2)n1.
What is the InChIKey of [(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-amino-2-methylpropanoate?
The InChIKey is WRUPPKPNMGMMHD-TZIWHRDSSA-N. The full InChI is InChI=1S/C26H33ClN6O4/c1-5-19(13-34)31-25-30-11-15(2)22(33-25)17-10-20(29-12-17)23(35)32-21(14-37-24(36)26(3,4)28)16-7-6-8-18(27)9-16/h6-12,19,21,29,34H,5,13-14,28H2,1-4H3,(H,32,35)(H,30,31,33)/t19-,21-/m1/s1.
What are the key properties of [(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-amino-2-methylpropanoate?
[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-amino-2-methylpropanoate has a molecular weight of 529.04 g/mol, XLogP of 3.37, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] 2-amino-2-methylpropanoate is sourced from PubChem (CID 11656637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).