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

C25H28N4O4 — CID 16746610

IUPACbenzyl (2S)-4-methyl-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate
SMILESCc1cccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](CC(C)C)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C25H28N4O4/c1-16(2)12-20(25(32)33-14-18-9-5-4-6-10-18)29-24(31)22-21(26-15-27-22)23(30)28-19-11-7-8-17(3)13-19/h4-11,13,15-16,20H,12,14H2,1-3H3,(H,26,27)(H,28,30)(H,29,31)/t20-/m0/s1
InChIKeyWPYAVSDLLCSZDM-FQEVSTJZSA-N
MW448.52 g/mol
LogP3.86
Rot. Bonds9

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

benzyl (2S)-4-methyl-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate (PubChem CID 16746610) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is benzyl (2S)-4-methyl-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate.

Molecular Properties

Compound Namebenzyl (2S)-4-methyl-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate
PubChem CID16746610
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Namebenzyl (2S)-4-methyl-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate
SMILESCc1cccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](CC(C)C)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C25H28N4O4/c1-16(2)12-20(25(32)33-14-18-9-5-4-6-10-18)29-24(31)22-21(26-15-27-22)23(30)28-19-11-7-8-17(3)13-19/h4-11,13,15-16,20H,12,14H2,1-3H3,(H,26,27)(H,28,30)(H,29,31)/t20-/m0/s1
InChIKeyWPYAVSDLLCSZDM-FQEVSTJZSA-N
XLogP3.86
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-methyl-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate?
The IUPAC name of benzyl (2S)-4-methyl-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate (CID 16746610) is benzyl (2S)-4-methyl-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate.
What is the SMILES notation for benzyl (2S)-4-methyl-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate?
The canonical SMILES for benzyl (2S)-4-methyl-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate is Cc1cccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](CC(C)C)C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl (2S)-4-methyl-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate?
The InChIKey is WPYAVSDLLCSZDM-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-16(2)12-20(25(32)33-14-18-9-5-4-6-10-18)29-24(31)22-21(26-15-27-22)23(30)28-19-11-7-8-17(3)13-19/h4-11,13,15-16,20H,12,14H2,1-3H3,(H,26,27)(H,28,30)(H,29,31)/t20-/m0/s1.
What are the key properties of benzyl (2S)-4-methyl-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate?
benzyl (2S)-4-methyl-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate has a molecular weight of 448.52 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-methyl-2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate is sourced from PubChem (CID 16746610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).