propan-2-yl 3-(4-methylphenyl)-3-[[3-(pyridine-3-carbonylamino)benzoyl]amino]propanoate

C26H27N3O4 — CID 46411380

IUPACpropan-2-yl 3-(4-methylphenyl)-3-[[3-(pyridine-3-carbonylamino)benzoyl]amino]propanoate
SMILESCc1ccc(C(CC(=O)OC(C)C)NC(=O)c2cccc(NC(=O)c3cccnc3)c2)cc1
InChIInChI=1S/C26H27N3O4/c1-17(2)33-24(30)15-23(19-11-9-18(3)10-12-19)29-25(31)20-6-4-8-22(14-20)28-26(32)21-7-5-13-27-16-21/h4-14,16-17,23H,15H2,1-3H3,(H,28,32)(H,29,31)
InChIKeyULGIPWANGGXHBK-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.46
Rot. Bonds8

About propan-2-yl 3-(4-methylphenyl)-3-[[3-(pyridine-3-carbonylamino)benzoyl]amino]propanoate

propan-2-yl 3-(4-methylphenyl)-3-[[3-(pyridine-3-carbonylamino)benzoyl]amino]propanoate (PubChem CID 46411380) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is propan-2-yl 3-(4-methylphenyl)-3-[[3-(pyridine-3-carbonylamino)benzoyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(4-methylphenyl)-3-[[3-(pyridine-3-carbonylamino)benzoyl]amino]propanoate
PubChem CID46411380
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Namepropan-2-yl 3-(4-methylphenyl)-3-[[3-(pyridine-3-carbonylamino)benzoyl]amino]propanoate
SMILESCc1ccc(C(CC(=O)OC(C)C)NC(=O)c2cccc(NC(=O)c3cccnc3)c2)cc1
InChIInChI=1S/C26H27N3O4/c1-17(2)33-24(30)15-23(19-11-9-18(3)10-12-19)29-25(31)20-6-4-8-22(14-20)28-26(32)21-7-5-13-27-16-21/h4-14,16-17,23H,15H2,1-3H3,(H,28,32)(H,29,31)
InChIKeyULGIPWANGGXHBK-UHFFFAOYSA-N
XLogP4.46
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(4-chlorophenyl)-3-[[3-(pyridine-3-carbonylamino)benzoyl]amino]propanoate
CID 55633058
propan-2-yl 3-(4-methylphenyl)-3-[[3-(tetrazol-1-yl)benzoyl]amino]propanoate
CID 167859779
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-acetamido-3-(4-methylphenyl)propanoate
CID 55378833
methyl 3-(4-chlorophenyl)-3-(pyridine-3-carbonylamino)propanoate
CID 45139943
N-[3-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 51940025
N-[3-(1-aminoethyl)phenyl]pyridine-3-carboxamide
CID 16782541
N-[3-[1-(5-methylfuran-2-yl)ethylcarbamoyl]phenyl]pyridine-3-carboxamide
CID 46411199
N-[1-(4-methylphenyl)ethyl]pyridine-3-carboxamide
CID 4126174
propan-2-yl (3R)-3-[(3-fluoro-4-methoxybenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 26974136
propan-2-yl (3S)-3-(4-methylphenyl)-3-[(5-methylpyrazine-2-carbonyl)amino]propanoate
CID 26069709
N-[3-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 51939972
N-[3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethylcarbamoyl]phenyl]pyridine-3-carboxamide
CID 55633487

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(4-methylphenyl)-3-[[3-(pyridine-3-carbonylamino)benzoyl]amino]propanoate?
The IUPAC name of propan-2-yl 3-(4-methylphenyl)-3-[[3-(pyridine-3-carbonylamino)benzoyl]amino]propanoate (CID 46411380) is propan-2-yl 3-(4-methylphenyl)-3-[[3-(pyridine-3-carbonylamino)benzoyl]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-(4-methylphenyl)-3-[[3-(pyridine-3-carbonylamino)benzoyl]amino]propanoate?
The canonical SMILES for propan-2-yl 3-(4-methylphenyl)-3-[[3-(pyridine-3-carbonylamino)benzoyl]amino]propanoate is Cc1ccc(C(CC(=O)OC(C)C)NC(=O)c2cccc(NC(=O)c3cccnc3)c2)cc1.
What is the InChIKey of propan-2-yl 3-(4-methylphenyl)-3-[[3-(pyridine-3-carbonylamino)benzoyl]amino]propanoate?
The InChIKey is ULGIPWANGGXHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-17(2)33-24(30)15-23(19-11-9-18(3)10-12-19)29-25(31)20-6-4-8-22(14-20)28-26(32)21-7-5-13-27-16-21/h4-14,16-17,23H,15H2,1-3H3,(H,28,32)(H,29,31).
What are the key properties of propan-2-yl 3-(4-methylphenyl)-3-[[3-(pyridine-3-carbonylamino)benzoyl]amino]propanoate?
propan-2-yl 3-(4-methylphenyl)-3-[[3-(pyridine-3-carbonylamino)benzoyl]amino]propanoate has a molecular weight of 445.52 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(4-methylphenyl)-3-[[3-(pyridine-3-carbonylamino)benzoyl]amino]propanoate is sourced from PubChem (CID 46411380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).