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

C32H42ClN5O9 — CID 91899414

IUPAC[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[2-(2-methoxyethoxy)acetyl]oxyethyl]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](COC(=O)COCCOC)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C32H42ClN5O9/c1-5-25(17-46-28(39)19-44-11-9-42-3)36-32-35-15-21(2)30(38-32)23-14-26(34-16-23)31(41)37-27(22-7-6-8-24(33)13-22)18-47-29(40)20-45-12-10-43-4/h6-8,13-16,25,27,34H,5,9-12,17-20H2,1-4H3,(H,37,41)(H,35,36,38)/t25-,27+/m0/s1
InChIKeyVOBNHFQSYGQQGG-AHKZPQOWSA-N
MW676.17 g/mol
LogP3.51
Rot. Bonds21

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

[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[2-(2-methoxyethoxy)acetyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate (PubChem CID 91899414) has the molecular formula C32H42ClN5O9 and a molecular weight of 676.17 g/mol. Its IUPAC name is [(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[2-(2-methoxyethoxy)acetyl]oxyethyl]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-[2-(2-methoxyethoxy)acetyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate
PubChem CID91899414
Molecular FormulaC32H42ClN5O9
Molecular Weight676.17 g/mol
Exact Mass675.27
IUPAC Name[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[2-(2-methoxyethoxy)acetyl]oxyethyl]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](COC(=O)COCCOC)c3cccc(Cl)c3)c2)n1
InChIInChI=1S/C32H42ClN5O9/c1-5-25(17-46-28(39)19-44-11-9-42-3)36-32-35-15-21(2)30(38-32)23-14-26(34-16-23)31(41)37-27(22-7-6-8-24(33)13-22)18-47-29(40)20-45-12-10-43-4/h6-8,13-16,25,27,34H,5,9-12,17-20H2,1-4H3,(H,37,41)(H,35,36,38)/t25-,27+/m0/s1
InChIKeyVOBNHFQSYGQQGG-AHKZPQOWSA-N
XLogP3.51
TPSA172.22 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.17
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[2-(2-methoxyethoxy)acetyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[2-(2-methoxyethoxy)acetyl]oxyethyl]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-[2-(2-methoxyethoxy)acetyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate (CID 91899414) is [(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[2-(2-methoxyethoxy)acetyl]oxyethyl]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-[2-(2-methoxyethoxy)acetyl]oxyethyl]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-[2-(2-methoxyethoxy)acetyl]oxyethyl]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](COC(=O)COCCOC)c3cccc(Cl)c3)c2)n1.
What is the InChIKey of [(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[2-(2-methoxyethoxy)acetyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate?
The InChIKey is VOBNHFQSYGQQGG-AHKZPQOWSA-N. The full InChI is InChI=1S/C32H42ClN5O9/c1-5-25(17-46-28(39)19-44-11-9-42-3)36-32-35-15-21(2)30(38-32)23-14-26(34-16-23)31(41)37-27(22-7-6-8-24(33)13-22)18-47-29(40)20-45-12-10-43-4/h6-8,13-16,25,27,34H,5,9-12,17-20H2,1-4H3,(H,37,41)(H,35,36,38)/t25-,27+/m0/s1.
What are the key properties of [(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[2-(2-methoxyethoxy)acetyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate?
[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[2-(2-methoxyethoxy)acetyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate has a molecular weight of 676.17 g/mol, XLogP of 3.51, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-[2-(2-methoxyethoxy)acetyl]oxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] 2-(2-methoxyethoxy)acetate is sourced from PubChem (CID 91899414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).