methyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate

C27H32N4O3 — CID 66674821

IUPACmethyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc([C@H](Cc3ccccc3)NC(=O)C3CCC(CN)CC3)[nH]2)cc1
InChIInChI=1S/C27H32N4O3/c1-34-27(33)22-13-11-20(12-14-22)24-17-29-25(30-24)23(15-18-5-3-2-4-6-18)31-26(32)21-9-7-19(16-28)8-10-21/h2-6,11-14,17,19,21,23H,7-10,15-16,28H2,1H3,(H,29,30)(H,31,32)/t19?,21?,23-/m0/s1
InChIKeyPBLRBGJIIRREEB-IRSIHTCSSA-N
MW460.58 g/mol
LogP4.03
Rot. Bonds8

About methyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate

methyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate (PubChem CID 66674821) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is methyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate
PubChem CID66674821
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Namemethyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc([C@H](Cc3ccccc3)NC(=O)C3CCC(CN)CC3)[nH]2)cc1
InChIInChI=1S/C27H32N4O3/c1-34-27(33)22-13-11-20(12-14-22)24-17-29-25(30-24)23(15-18-5-3-2-4-6-18)31-26(32)21-9-7-19(16-28)8-10-21/h2-6,11-14,17,19,21,23H,7-10,15-16,28H2,1H3,(H,29,30)(H,31,32)/t19?,21?,23-/m0/s1
InChIKeyPBLRBGJIIRREEB-IRSIHTCSSA-N
XLogP4.03
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate with MolForge

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Related Compounds

4-(aminomethyl)-N-[(1S)-2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 118720985
2-[3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid
CID 66674691
3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]ethyl]-N-(3-methylbutyl)benzamide
CID 77106853
3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-2-cyanobenzoic acid
CID 118365698
4-(aminomethyl)-N-[1-(1H-imidazol-2-yl)-2-phenylethyl]cyclohexane-1-carboxamide
CID 141134239
4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-phenyl-1H-imidazol-5-yl]benzamide
CID 11706315
4-(aminomethyl)-N-[(1S)-2-phenyl-1-(5-phenyl-1,3-oxazol-2-yl)ethyl]cyclohexane-1-carboxamide
CID 66674212
4-(aminomethyl)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 25253957
N-[(1S)-1-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]benzamide
CID 25216176
4-(aminomethyl)-N-[1-[4-(1-amino-4-oxo-3H-phthalazin-6-yl)-5-methyl-1H-imidazol-2-yl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 11677728
4-carbamimidoyl-N-[2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]benzamide
CID 66675175
4-(aminomethyl)-N-[1-[3-[4-(aminomethyl)phenyl]phenyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 25254118

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate?
The IUPAC name of methyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate (CID 66674821) is methyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate?
The canonical SMILES for methyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate is COC(=O)c1ccc(-c2cnc([C@H](Cc3ccccc3)NC(=O)C3CCC(CN)CC3)[nH]2)cc1.
What is the InChIKey of methyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate?
The InChIKey is PBLRBGJIIRREEB-IRSIHTCSSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-34-27(33)22-13-11-20(12-14-22)24-17-29-25(30-24)23(15-18-5-3-2-4-6-18)31-26(32)21-9-7-19(16-28)8-10-21/h2-6,11-14,17,19,21,23H,7-10,15-16,28H2,1H3,(H,29,30)(H,31,32)/t19?,21?,23-/m0/s1.
What are the key properties of methyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate?
methyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate has a molecular weight of 460.58 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate is sourced from PubChem (CID 66674821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).