benzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate

C28H26N4O4 — CID 73319763

IUPACbenzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate
SMILESCc1cccc(NC(=O)c2nc[nH]c2C(=O)NC(Cc2ccccc2)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C28H26N4O4/c1-19-9-8-14-22(15-19)31-26(33)24-25(30-18-29-24)27(34)32-23(16-20-10-4-2-5-11-20)28(35)36-17-21-12-6-3-7-13-21/h2-15,18,23H,16-17H2,1H3,(H,29,30)(H,31,33)(H,32,34)
InChIKeyJHRQHLQSBFCUSQ-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.05
Rot. Bonds9

About benzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate

benzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate (PubChem CID 73319763) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is benzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate
PubChem CID73319763
Molecular FormulaC28H26N4O4
Molecular Weight482.54 g/mol
Exact Mass482.20
IUPAC Namebenzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate
SMILESCc1cccc(NC(=O)c2nc[nH]c2C(=O)NC(Cc2ccccc2)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C28H26N4O4/c1-19-9-8-14-22(15-19)31-26(33)24-25(30-18-29-24)27(34)32-23(16-20-10-4-2-5-11-20)28(35)36-17-21-12-6-3-7-13-21/h2-15,18,23H,16-17H2,1H3,(H,29,30)(H,31,33)(H,32,34)
InChIKeyJHRQHLQSBFCUSQ-UHFFFAOYSA-N
XLogP4.05
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze benzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-N-(4-bromophenyl)-4-N-(3-methylphenyl)-1H-imidazole-4,5-dicarboxamide
CID 4736447
benzyl 4-methyl-2-[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate
CID 73319773
(3-methylphenyl)methyl (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8895454
benzyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-phenylpropanoate
CID 91411515
5-N-benzyl-4-N-(3-methoxyphenyl)-1H-imidazole-4,5-dicarboxamide
CID 4736413
2-benzamido-N-[(2S)-1-(3-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 1340046
benzyl 2-[(4-methylphenyl)carbamothioylamino]-3-phenylpropanoate
CID 135183764
4-N-(3-chlorophenyl)-5-N-[(2S)-1-hydroxypropan-2-yl]-1H-imidazole-4,5-dicarboxamide
CID 46904059
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8937831
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
N-(3-methylphenyl)-3,4,5-tris(phenylmethoxy)benzamide
CID 122498346
(2S)-2-amino-N-(3-methylphenyl)-3-phenylpropanamide
CID 22691206

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate (CID 73319763) is benzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate is Cc1cccc(NC(=O)c2nc[nH]c2C(=O)NC(Cc2ccccc2)C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is JHRQHLQSBFCUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4/c1-19-9-8-14-22(15-19)31-26(33)24-25(30-18-29-24)27(34)32-23(16-20-10-4-2-5-11-20)28(35)36-17-21-12-6-3-7-13-21/h2-15,18,23H,16-17H2,1H3,(H,29,30)(H,31,33)(H,32,34).
What are the key properties of benzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate?
benzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 482.54 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 73319763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).