benzyl 1-[6-oxo-6-(2-phenylmethoxycarbonylpyrrol-1-yl)hexanoyl]pyrrole-2-carboxylate

C30H28N2O6 — CID 54375929

IUPACbenzyl 1-[6-oxo-6-(2-phenylmethoxycarbonylpyrrol-1-yl)hexanoyl]pyrrole-2-carboxylate
SMILESO=C(OCc1ccccc1)c1cccn1C(=O)CCCCC(=O)n1cccc1C(=O)OCc1ccccc1
InChIInChI=1S/C30H28N2O6/c33-27(31-19-9-15-25(31)29(35)37-21-23-11-3-1-4-12-23)17-7-8-18-28(34)32-20-10-16-26(32)30(36)38-22-24-13-5-2-6-14-24/h1-6,9-16,19-20H,7-8,17-18,21-22H2
InChIKeyUWMCWOWAXBEAOA-UHFFFAOYSA-N
MW512.56 g/mol
LogP5.54
Rot. Bonds11

About benzyl 1-[6-oxo-6-(2-phenylmethoxycarbonylpyrrol-1-yl)hexanoyl]pyrrole-2-carboxylate

benzyl 1-[6-oxo-6-(2-phenylmethoxycarbonylpyrrol-1-yl)hexanoyl]pyrrole-2-carboxylate (PubChem CID 54375929) has the molecular formula C30H28N2O6 and a molecular weight of 512.56 g/mol. Its IUPAC name is benzyl 1-[6-oxo-6-(2-phenylmethoxycarbonylpyrrol-1-yl)hexanoyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[6-oxo-6-(2-phenylmethoxycarbonylpyrrol-1-yl)hexanoyl]pyrrole-2-carboxylate
PubChem CID54375929
Molecular FormulaC30H28N2O6
Molecular Weight512.56 g/mol
Exact Mass512.19
IUPAC Namebenzyl 1-[6-oxo-6-(2-phenylmethoxycarbonylpyrrol-1-yl)hexanoyl]pyrrole-2-carboxylate
SMILESO=C(OCc1ccccc1)c1cccn1C(=O)CCCCC(=O)n1cccc1C(=O)OCc1ccccc1
InChIInChI=1S/C30H28N2O6/c33-27(31-19-9-15-25(31)29(35)37-21-23-11-3-1-4-12-23)17-7-8-18-28(34)32-20-10-16-26(32)30(36)38-22-24-13-5-2-6-14-24/h1-6,9-16,19-20H,7-8,17-18,21-22H2
InChIKeyUWMCWOWAXBEAOA-UHFFFAOYSA-N
XLogP5.54
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 benzyl 1-[6-oxo-6-(2-phenylmethoxycarbonylpyrrol-1-yl)hexanoyl]pyrrole-2-carboxylate?
The IUPAC name of benzyl 1-[6-oxo-6-(2-phenylmethoxycarbonylpyrrol-1-yl)hexanoyl]pyrrole-2-carboxylate (CID 54375929) is benzyl 1-[6-oxo-6-(2-phenylmethoxycarbonylpyrrol-1-yl)hexanoyl]pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 1-[6-oxo-6-(2-phenylmethoxycarbonylpyrrol-1-yl)hexanoyl]pyrrole-2-carboxylate?
The canonical SMILES for benzyl 1-[6-oxo-6-(2-phenylmethoxycarbonylpyrrol-1-yl)hexanoyl]pyrrole-2-carboxylate is O=C(OCc1ccccc1)c1cccn1C(=O)CCCCC(=O)n1cccc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-[6-oxo-6-(2-phenylmethoxycarbonylpyrrol-1-yl)hexanoyl]pyrrole-2-carboxylate?
The InChIKey is UWMCWOWAXBEAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O6/c33-27(31-19-9-15-25(31)29(35)37-21-23-11-3-1-4-12-23)17-7-8-18-28(34)32-20-10-16-26(32)30(36)38-22-24-13-5-2-6-14-24/h1-6,9-16,19-20H,7-8,17-18,21-22H2.
What are the key properties of benzyl 1-[6-oxo-6-(2-phenylmethoxycarbonylpyrrol-1-yl)hexanoyl]pyrrole-2-carboxylate?
benzyl 1-[6-oxo-6-(2-phenylmethoxycarbonylpyrrol-1-yl)hexanoyl]pyrrole-2-carboxylate has a molecular weight of 512.56 g/mol, XLogP of 5.54, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[6-oxo-6-(2-phenylmethoxycarbonylpyrrol-1-yl)hexanoyl]pyrrole-2-carboxylate is sourced from PubChem (CID 54375929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).