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

C29H38ClN5O7 — CID 91899405

IUPAC[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-[2-(2-methoxyethoxy)ethoxy]acetate
SMILESCC[C@@H](COC(=O)COCCOCCOC)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C29H38ClN5O7/c1-4-23(17-42-26(37)18-41-11-10-40-9-8-39-3)33-29-32-14-19(2)27(35-29)21-13-24(31-15-21)28(38)34-25(16-36)20-6-5-7-22(30)12-20/h5-7,12-15,23,25,31,36H,4,8-11,16-18H2,1-3H3,(H,34,38)(H,32,33,35)/t23-,25+/m0/s1
InChIKeyBRYLHFPOGJKKSF-UKILVPOCSA-N
MW604.10 g/mol
LogP3.31
Rot. Bonds18

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

[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-[2-(2-methoxyethoxy)ethoxy]acetate (PubChem CID 91899405) has the molecular formula C29H38ClN5O7 and a molecular weight of 604.10 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-(2-methoxyethoxy)ethoxy]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-(2-methoxyethoxy)ethoxy]acetate
PubChem CID91899405
Molecular FormulaC29H38ClN5O7
Molecular Weight604.10 g/mol
Exact Mass603.25
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-(2-methoxyethoxy)ethoxy]acetate
SMILESCC[C@@H](COC(=O)COCCOCCOC)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C29H38ClN5O7/c1-4-23(17-42-26(37)18-41-11-10-40-9-8-39-3)33-29-32-14-19(2)27(35-29)21-13-24(31-15-21)28(38)34-25(16-36)20-6-5-7-22(30)12-20/h5-7,12-15,23,25,31,36H,4,8-11,16-18H2,1-3H3,(H,34,38)(H,32,33,35)/t23-,25+/m0/s1
InChIKeyBRYLHFPOGJKKSF-UKILVPOCSA-N
XLogP3.31
TPSA156.92 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.10
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-(2-methoxyethoxy)ethoxy]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-(2-methoxyethoxy)ethoxy]acetate (CID 91899405) is [(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-[2-(2-methoxyethoxy)ethoxy]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-(2-methoxyethoxy)ethoxy]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-(2-methoxyethoxy)ethoxy]acetate is CC[C@@H](COC(=O)COCCOCCOC)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-(2-methoxyethoxy)ethoxy]acetate?
The InChIKey is BRYLHFPOGJKKSF-UKILVPOCSA-N. The full InChI is InChI=1S/C29H38ClN5O7/c1-4-23(17-42-26(37)18-41-11-10-40-9-8-39-3)33-29-32-14-19(2)27(35-29)21-13-24(31-15-21)28(38)34-25(16-36)20-6-5-7-22(30)12-20/h5-7,12-15,23,25,31,36H,4,8-11,16-18H2,1-3H3,(H,34,38)(H,32,33,35)/t23-,25+/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-(2-methoxyethoxy)ethoxy]acetate?
[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-[2-(2-methoxyethoxy)ethoxy]acetate has a molecular weight of 604.10 g/mol, XLogP of 3.31, 18 rotatable bonds, 4 hydrogen bond donors, and 10 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-(2-methoxyethoxy)ethoxy]acetate is sourced from PubChem (CID 91899405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).