3-[[(2-benzyl-3-phenylpropanoyl)amino]carbamoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide

C30H30N4O3S — CID 67514749

IUPAC3-[[(2-benzyl-3-phenylpropanoyl)amino]carbamoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
SMILESCc1csc(CN(C)C(=O)c2cccc(C(=O)NNC(=O)C(Cc3ccccc3)Cc3ccccc3)c2)n1
InChIInChI=1S/C30H30N4O3S/c1-21-20-38-27(31-21)19-34(2)30(37)25-15-9-14-24(18-25)28(35)32-33-29(36)26(16-22-10-5-3-6-11-22)17-23-12-7-4-8-13-23/h3-15,18,20,26H,16-17,19H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyDRIFCFRVYKYWQA-UHFFFAOYSA-N
MW526.66 g/mol
LogP4.59
Rot. Bonds9

About 3-[[(2-benzyl-3-phenylpropanoyl)amino]carbamoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide

3-[[(2-benzyl-3-phenylpropanoyl)amino]carbamoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide (PubChem CID 67514749) has the molecular formula C30H30N4O3S and a molecular weight of 526.66 g/mol. Its IUPAC name is 3-[[(2-benzyl-3-phenylpropanoyl)amino]carbamoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[[(2-benzyl-3-phenylpropanoyl)amino]carbamoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
PubChem CID67514749
Molecular FormulaC30H30N4O3S
Molecular Weight526.66 g/mol
Exact Mass526.20
IUPAC Name3-[[(2-benzyl-3-phenylpropanoyl)amino]carbamoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide
SMILESCc1csc(CN(C)C(=O)c2cccc(C(=O)NNC(=O)C(Cc3ccccc3)Cc3ccccc3)c2)n1
InChIInChI=1S/C30H30N4O3S/c1-21-20-38-27(31-21)19-34(2)30(37)25-15-9-14-24(18-25)28(35)32-33-29(36)26(16-22-10-5-3-6-11-22)17-23-12-7-4-8-13-23/h3-15,18,20,26H,16-17,19H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyDRIFCFRVYKYWQA-UHFFFAOYSA-N
XLogP4.59
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 68961065
3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 68608744
1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-methyl-3-pyridinyl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 68960738
1-N-[(2S,3R)-4-[(3,4-dimethylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59570116
1-N-[(1R,2S)-1-hydroxy-1-[(2R,4R)-4-hydroxypyrrolidin-2-yl]-3-phenylpropan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 45381696
1-N-[(1R,2S)-1-hydroxy-3-phenyl-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 45136833
1-N-[(2S,3R)-4-[(3-tert-butylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59570152
1-N-[(2S,3R)-3-hydroxy-4-[methyl-(5-methyl-1,2-oxazol-3-yl)amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 68962485
1-N-[3-hydroxy-4-[(3-methoxyphenyl)methyl-methylamino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59570208
1-N-[(2S,3R)-4-[(3-tert-butyl-2-hydroxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 59569859
1-N-[3-hydroxy-4-[methyl-[5-(2-methylpropyl)-3-pyridinyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 68956254
1-N-[(2S,3R)-3-hydroxy-4-[methyl-[5-(2-methylpropyl)-3-pyridinyl]amino]-1-phenylbutan-2-yl]-3-N-methyl-3-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,3-dicarboxamide
CID 68960971

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-benzyl-3-phenylpropanoyl)amino]carbamoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide?
The IUPAC name of 3-[[(2-benzyl-3-phenylpropanoyl)amino]carbamoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide (CID 67514749) is 3-[[(2-benzyl-3-phenylpropanoyl)amino]carbamoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide.
What is the SMILES notation for 3-[[(2-benzyl-3-phenylpropanoyl)amino]carbamoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide?
The canonical SMILES for 3-[[(2-benzyl-3-phenylpropanoyl)amino]carbamoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide is Cc1csc(CN(C)C(=O)c2cccc(C(=O)NNC(=O)C(Cc3ccccc3)Cc3ccccc3)c2)n1.
What is the InChIKey of 3-[[(2-benzyl-3-phenylpropanoyl)amino]carbamoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide?
The InChIKey is DRIFCFRVYKYWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3S/c1-21-20-38-27(31-21)19-34(2)30(37)25-15-9-14-24(18-25)28(35)32-33-29(36)26(16-22-10-5-3-6-11-22)17-23-12-7-4-8-13-23/h3-15,18,20,26H,16-17,19H2,1-2H3,(H,32,35)(H,33,36).
What are the key properties of 3-[[(2-benzyl-3-phenylpropanoyl)amino]carbamoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide?
3-[[(2-benzyl-3-phenylpropanoyl)amino]carbamoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide has a molecular weight of 526.66 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-benzyl-3-phenylpropanoyl)amino]carbamoyl]-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide is sourced from PubChem (CID 67514749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).