tert-butyl 1-[2-[(3-benzoylbenzoyl)amino]ethyl]-2-methyl-5-phenylpyrrole-3-carboxylate

C32H32N2O4 — CID 5461697

IUPACtert-butyl 1-[2-[(3-benzoylbenzoyl)amino]ethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)cc(-c2ccccc2)n1CCNC(=O)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C32H32N2O4/c1-22-27(31(37)38-32(2,3)4)21-28(23-12-7-5-8-13-23)34(22)19-18-33-30(36)26-17-11-16-25(20-26)29(35)24-14-9-6-10-15-24/h5-17,20-21H,18-19H2,1-4H3,(H,33,36)
InChIKeyUFSLIMAGDYPLPT-UHFFFAOYSA-N
MW508.62 g/mol
LogP6.08
Rot. Bonds8

About tert-butyl 1-[2-[(3-benzoylbenzoyl)amino]ethyl]-2-methyl-5-phenylpyrrole-3-carboxylate

tert-butyl 1-[2-[(3-benzoylbenzoyl)amino]ethyl]-2-methyl-5-phenylpyrrole-3-carboxylate (PubChem CID 5461697) has the molecular formula C32H32N2O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is tert-butyl 1-[2-[(3-benzoylbenzoyl)amino]ethyl]-2-methyl-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2-[(3-benzoylbenzoyl)amino]ethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
PubChem CID5461697
Molecular FormulaC32H32N2O4
Molecular Weight508.62 g/mol
Exact Mass508.24
IUPAC Nametert-butyl 1-[2-[(3-benzoylbenzoyl)amino]ethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)cc(-c2ccccc2)n1CCNC(=O)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C32H32N2O4/c1-22-27(31(37)38-32(2,3)4)21-28(23-12-7-5-8-13-23)34(22)19-18-33-30(36)26-17-11-16-25(20-26)29(35)24-14-9-6-10-15-24/h5-17,20-21H,18-19H2,1-4H3,(H,33,36)
InChIKeyUFSLIMAGDYPLPT-UHFFFAOYSA-N
XLogP6.08
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-[(3-benzoylbenzoyl)amino]ethyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The IUPAC name of tert-butyl 1-[2-[(3-benzoylbenzoyl)amino]ethyl]-2-methyl-5-phenylpyrrole-3-carboxylate (CID 5461697) is tert-butyl 1-[2-[(3-benzoylbenzoyl)amino]ethyl]-2-methyl-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[2-[(3-benzoylbenzoyl)amino]ethyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for tert-butyl 1-[2-[(3-benzoylbenzoyl)amino]ethyl]-2-methyl-5-phenylpyrrole-3-carboxylate is Cc1c(C(=O)OC(C)(C)C)cc(-c2ccccc2)n1CCNC(=O)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of tert-butyl 1-[2-[(3-benzoylbenzoyl)amino]ethyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The InChIKey is UFSLIMAGDYPLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O4/c1-22-27(31(37)38-32(2,3)4)21-28(23-12-7-5-8-13-23)34(22)19-18-33-30(36)26-17-11-16-25(20-26)29(35)24-14-9-6-10-15-24/h5-17,20-21H,18-19H2,1-4H3,(H,33,36).
What are the key properties of tert-butyl 1-[2-[(3-benzoylbenzoyl)amino]ethyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
tert-butyl 1-[2-[(3-benzoylbenzoyl)amino]ethyl]-2-methyl-5-phenylpyrrole-3-carboxylate has a molecular weight of 508.62 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[2-[(3-benzoylbenzoyl)amino]ethyl]-2-methyl-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 5461697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).