3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]ethyl]-N-(3-methylbutyl)benzamide

C32H42N6O3 — CID 77106853

IUPAC3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]ethyl]-N-(3-methylbutyl)benzamide
SMILESCC(C)CCNC(=O)c1cccc(CC(NC(=O)C2CCC(CN)CC2)c2ncc(-c3ccc(C(N)=O)cc3)[nH]2)c1
InChIInChI=1S/C32H42N6O3/c1-20(2)14-15-35-31(40)26-5-3-4-22(16-26)17-27(38-32(41)25-8-6-21(18-33)7-9-25)30-36-19-28(37-30)23-10-12-24(13-11-23)29(34)39/h3-5,10-13,16,19-21,25,27H,6-9,14-15,17-18,33H2,1-2H3,(H2,34,39)(H,35,40)(H,36,37)(H,38,41)
InChIKeyOYBZWUFKSJKIPL-UHFFFAOYSA-N
MW558.73 g/mol
LogP4.12
Rot. Bonds12

About 3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]ethyl]-N-(3-methylbutyl)benzamide

3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]ethyl]-N-(3-methylbutyl)benzamide (PubChem CID 77106853) has the molecular formula C32H42N6O3 and a molecular weight of 558.73 g/mol. Its IUPAC name is 3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]ethyl]-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound Name3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]ethyl]-N-(3-methylbutyl)benzamide
PubChem CID77106853
Molecular FormulaC32H42N6O3
Molecular Weight558.73 g/mol
Exact Mass558.33
IUPAC Name3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]ethyl]-N-(3-methylbutyl)benzamide
SMILESCC(C)CCNC(=O)c1cccc(CC(NC(=O)C2CCC(CN)CC2)c2ncc(-c3ccc(C(N)=O)cc3)[nH]2)c1
InChIInChI=1S/C32H42N6O3/c1-20(2)14-15-35-31(40)26-5-3-4-22(16-26)17-27(38-32(41)25-8-6-21(18-33)7-9-25)30-36-19-28(37-30)23-10-12-24(13-11-23)29(34)39/h3-5,10-13,16,19-21,25,27H,6-9,14-15,17-18,33H2,1-2H3,(H2,34,39)(H,35,40)(H,36,37)(H,38,41)
InChIKeyOYBZWUFKSJKIPL-UHFFFAOYSA-N
XLogP4.12
TPSA155.99 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.73
LogP ≤ 54.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate
CID 66674821
2-[3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid
CID 66674691
4-(aminomethyl)-N-[(1S)-2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 118720985
4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-phenyl-1H-imidazol-5-yl]benzamide
CID 11706315
4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-[benzoyl(methyl)amino]phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide
CID 66674851
4-(aminomethyl)-N-[1-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]-2-[3-(difluoromethoxy)phenyl]ethyl]benzamide
CID 25216432
3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-2-cyanobenzoic acid
CID 118365698
4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydroindole-1-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide
CID 11643040
4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide
CID 11721549
4-(aminomethyl)-N-[1-(1H-imidazol-2-yl)-2-phenylethyl]cyclohexane-1-carboxamide
CID 141134239
N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-4-[cyclopropyl(methyl)amino]-4-oxobutyl]-4-(aminomethyl)cyclohexane-1-carboxamide
CID 66674271
N-[1-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]butyl]cyclopropanecarboxamide
CID 56790330

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]ethyl]-N-(3-methylbutyl)benzamide?
The IUPAC name of 3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]ethyl]-N-(3-methylbutyl)benzamide (CID 77106853) is 3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]ethyl]-N-(3-methylbutyl)benzamide.
What is the SMILES notation for 3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]ethyl]-N-(3-methylbutyl)benzamide?
The canonical SMILES for 3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]ethyl]-N-(3-methylbutyl)benzamide is CC(C)CCNC(=O)c1cccc(CC(NC(=O)C2CCC(CN)CC2)c2ncc(-c3ccc(C(N)=O)cc3)[nH]2)c1.
What is the InChIKey of 3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]ethyl]-N-(3-methylbutyl)benzamide?
The InChIKey is OYBZWUFKSJKIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O3/c1-20(2)14-15-35-31(40)26-5-3-4-22(16-26)17-27(38-32(41)25-8-6-21(18-33)7-9-25)30-36-19-28(37-30)23-10-12-24(13-11-23)29(34)39/h3-5,10-13,16,19-21,25,27H,6-9,14-15,17-18,33H2,1-2H3,(H2,34,39)(H,35,40)(H,36,37)(H,38,41).
What are the key properties of 3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]ethyl]-N-(3-methylbutyl)benzamide?
3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]ethyl]-N-(3-methylbutyl)benzamide has a molecular weight of 558.73 g/mol, XLogP of 4.12, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]ethyl]-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 77106853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).