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

C27H34ClN5O6 — CID 91899404

IUPAC[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate
SMILESCC[C@@H](COC(=O)COCCOC)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C27H34ClN5O6/c1-4-21(15-39-24(35)16-38-9-8-37-3)31-27-30-12-17(2)25(33-27)19-11-22(29-13-19)26(36)32-23(14-34)18-6-5-7-20(28)10-18/h5-7,10-13,21,23,29,34H,4,8-9,14-16H2,1-3H3,(H,32,36)(H,30,31,33)/t21-,23+/m0/s1
InChIKeyWDXFQVWJTLQCAE-JTHBVZDNSA-N
MW560.05 g/mol
LogP3.29
Rot. Bonds15

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

[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate (PubChem CID 91899404) has the molecular formula C27H34ClN5O6 and a molecular weight of 560.05 g/mol. Its IUPAC name is [(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate.

Molecular Properties

Compound Name[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate
PubChem CID91899404
Molecular FormulaC27H34ClN5O6
Molecular Weight560.05 g/mol
Exact Mass559.22
IUPAC Name[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate
SMILESCC[C@@H](COC(=O)COCCOC)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C27H34ClN5O6/c1-4-21(15-39-24(35)16-38-9-8-37-3)31-27-30-12-17(2)25(33-27)19-11-22(29-13-19)26(36)32-23(14-34)18-6-5-7-20(28)10-18/h5-7,10-13,21,23,29,34H,4,8-9,14-16H2,1-3H3,(H,32,36)(H,30,31,33)/t21-,23+/m0/s1
InChIKeyWDXFQVWJTLQCAE-JTHBVZDNSA-N
XLogP3.29
TPSA147.69 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.05
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate?
The IUPAC name of [(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate (CID 91899404) is [(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate.
What is the SMILES notation for [(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate?
The canonical SMILES for [(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate is CC[C@@H](COC(=O)COCCOC)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1.
What is the InChIKey of [(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate?
The InChIKey is WDXFQVWJTLQCAE-JTHBVZDNSA-N. The full InChI is InChI=1S/C27H34ClN5O6/c1-4-21(15-39-24(35)16-38-9-8-37-3)31-27-30-12-17(2)25(33-27)19-11-22(29-13-19)26(36)32-23(14-34)18-6-5-7-20(28)10-18/h5-7,10-13,21,23,29,34H,4,8-9,14-16H2,1-3H3,(H,32,36)(H,30,31,33)/t21-,23+/m0/s1.
What are the key properties of [(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate?
[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate has a molecular weight of 560.05 g/mol, XLogP of 3.29, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate is sourced from PubChem (CID 91899404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).