N-[3-[(3-imidazol-1-ylbenzoyl)-methylamino]-4-phenylpentyl]-1-methylpyrrole-2-carboxamide

C28H31N5O2 — CID 123296224

IUPACN-[3-[(3-imidazol-1-ylbenzoyl)-methylamino]-4-phenylpentyl]-1-methylpyrrole-2-carboxamide
SMILESCC(c1ccccc1)C(CCNC(=O)c1cccn1C)N(C)C(=O)c1cccc(-n2ccnc2)c1
InChIInChI=1S/C28H31N5O2/c1-21(22-9-5-4-6-10-22)25(14-15-30-27(34)26-13-8-17-31(26)2)32(3)28(35)23-11-7-12-24(19-23)33-18-16-29-20-33/h4-13,16-21,25H,14-15H2,1-3H3,(H,30,34)
InChIKeyMDCWYLVFPBVWPP-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.28
Rot. Bonds9

About N-[3-[(3-imidazol-1-ylbenzoyl)-methylamino]-4-phenylpentyl]-1-methylpyrrole-2-carboxamide

N-[3-[(3-imidazol-1-ylbenzoyl)-methylamino]-4-phenylpentyl]-1-methylpyrrole-2-carboxamide (PubChem CID 123296224) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-[3-[(3-imidazol-1-ylbenzoyl)-methylamino]-4-phenylpentyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3-imidazol-1-ylbenzoyl)-methylamino]-4-phenylpentyl]-1-methylpyrrole-2-carboxamide
PubChem CID123296224
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC NameN-[3-[(3-imidazol-1-ylbenzoyl)-methylamino]-4-phenylpentyl]-1-methylpyrrole-2-carboxamide
SMILESCC(c1ccccc1)C(CCNC(=O)c1cccn1C)N(C)C(=O)c1cccc(-n2ccnc2)c1
InChIInChI=1S/C28H31N5O2/c1-21(22-9-5-4-6-10-22)25(14-15-30-27(34)26-13-8-17-31(26)2)32(3)28(35)23-11-7-12-24(19-23)33-18-16-29-20-33/h4-13,16-21,25H,14-15H2,1-3H3,(H,30,34)
InChIKeyMDCWYLVFPBVWPP-UHFFFAOYSA-N
XLogP4.28
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-imidazol-1-ylbenzoyl)-methylamino]-4-phenylpentyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[3-[(3-imidazol-1-ylbenzoyl)-methylamino]-4-phenylpentyl]-1-methylpyrrole-2-carboxamide (CID 123296224) is N-[3-[(3-imidazol-1-ylbenzoyl)-methylamino]-4-phenylpentyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[3-[(3-imidazol-1-ylbenzoyl)-methylamino]-4-phenylpentyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[3-[(3-imidazol-1-ylbenzoyl)-methylamino]-4-phenylpentyl]-1-methylpyrrole-2-carboxamide is CC(c1ccccc1)C(CCNC(=O)c1cccn1C)N(C)C(=O)c1cccc(-n2ccnc2)c1.
What is the InChIKey of N-[3-[(3-imidazol-1-ylbenzoyl)-methylamino]-4-phenylpentyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is MDCWYLVFPBVWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-21(22-9-5-4-6-10-22)25(14-15-30-27(34)26-13-8-17-31(26)2)32(3)28(35)23-11-7-12-24(19-23)33-18-16-29-20-33/h4-13,16-21,25H,14-15H2,1-3H3,(H,30,34).
What are the key properties of N-[3-[(3-imidazol-1-ylbenzoyl)-methylamino]-4-phenylpentyl]-1-methylpyrrole-2-carboxamide?
N-[3-[(3-imidazol-1-ylbenzoyl)-methylamino]-4-phenylpentyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-imidazol-1-ylbenzoyl)-methylamino]-4-phenylpentyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 123296224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).