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

C28H26N4O4 — CID 16746620

IUPACbenzyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate
SMILESCc1cccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](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)/t23-/m0/s1
InChIKeyJHRQHLQSBFCUSQ-QHCPKHFHSA-N
MW482.54 g/mol
LogP4.05
Rot. Bonds9

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

benzyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate (PubChem CID 16746620) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is benzyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate
PubChem CID16746620
Molecular FormulaC28H26N4O4
Molecular Weight482.54 g/mol
Exact Mass482.20
IUPAC Namebenzyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate
SMILESCc1cccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](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)/t23-/m0/s1
InChIKeyJHRQHLQSBFCUSQ-QHCPKHFHSA-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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of benzyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate (CID 16746620) is benzyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate is Cc1cccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](Cc2ccccc2)C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is JHRQHLQSBFCUSQ-QHCPKHFHSA-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)/t23-/m0/s1.
What are the key properties of benzyl (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate?
benzyl (2S)-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 (2S)-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 16746620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).