3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-2-cyanobenzoic acid

C27H29N5O3 — CID 118365698

IUPAC3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-2-cyanobenzoic acid
SMILESN#Cc1c(C(=O)O)cccc1-c1cnc([C@H](Cc2ccccc2)NC(=O)C2CCC(CN)CC2)[nH]1
InChIInChI=1S/C27H29N5O3/c28-14-18-9-11-19(12-10-18)26(33)32-23(13-17-5-2-1-3-6-17)25-30-16-24(31-25)20-7-4-8-21(27(34)35)22(20)15-29/h1-8,16,18-19,23H,9-14,28H2,(H,30,31)(H,32,33)(H,34,35)/t18?,19?,23-/m0/s1
InChIKeyVRBLHZPULPLOMH-XWEVFREBSA-N
MW471.56 g/mol
LogP3.81
Rot. Bonds8

About 3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-2-cyanobenzoic acid

3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-2-cyanobenzoic acid (PubChem CID 118365698) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-2-cyanobenzoic acid.

Molecular Properties

Compound Name3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-2-cyanobenzoic acid
PubChem CID118365698
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-2-cyanobenzoic acid
SMILESN#Cc1c(C(=O)O)cccc1-c1cnc([C@H](Cc2ccccc2)NC(=O)C2CCC(CN)CC2)[nH]1
InChIInChI=1S/C27H29N5O3/c28-14-18-9-11-19(12-10-18)26(33)32-23(13-17-5-2-1-3-6-17)25-30-16-24(31-25)20-7-4-8-21(27(34)35)22(20)15-29/h1-8,16,18-19,23H,9-14,28H2,(H,30,31)(H,32,33)(H,34,35)/t18?,19?,23-/m0/s1
InChIKeyVRBLHZPULPLOMH-XWEVFREBSA-N
XLogP3.81
TPSA144.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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
methyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate
CID 66674821
4-(aminomethyl)-N-[1-(1H-imidazol-2-yl)-2-phenylethyl]cyclohexane-1-carboxamide
CID 141134239
3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]ethyl]-N-(3-methylbutyl)benzamide
CID 77106853
4-(aminomethyl)-N-[(1S)-2-phenyl-1-(5-phenyl-1,3-oxazol-2-yl)ethyl]cyclohexane-1-carboxamide
CID 66674212
2-amino-5-[3-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]phenyl]benzoic acid
CID 25254573
4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-phenyl-1H-imidazol-5-yl]benzamide
CID 11706315
4-(aminomethyl)-N-[1-[3-(3-aminophenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 25253636
4-(aminomethyl)-N-[1-[4-(3-hydroxyphenyl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 11661912
4-(aminomethyl)-N-[1-[3-[4-(aminomethyl)phenyl]phenyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 25254118
4-(aminomethyl)-N-[1-[3-[2-(methanesulfonamido)phenyl]phenyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 25253794

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-2-cyanobenzoic acid?
The IUPAC name of 3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-2-cyanobenzoic acid (CID 118365698) is 3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-2-cyanobenzoic acid.
What is the SMILES notation for 3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-2-cyanobenzoic acid?
The canonical SMILES for 3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-2-cyanobenzoic acid is N#Cc1c(C(=O)O)cccc1-c1cnc([C@H](Cc2ccccc2)NC(=O)C2CCC(CN)CC2)[nH]1.
What is the InChIKey of 3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-2-cyanobenzoic acid?
The InChIKey is VRBLHZPULPLOMH-XWEVFREBSA-N. The full InChI is InChI=1S/C27H29N5O3/c28-14-18-9-11-19(12-10-18)26(33)32-23(13-17-5-2-1-3-6-17)25-30-16-24(31-25)20-7-4-8-21(27(34)35)22(20)15-29/h1-8,16,18-19,23H,9-14,28H2,(H,30,31)(H,32,33)(H,34,35)/t18?,19?,23-/m0/s1.
What are the key properties of 3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-2-cyanobenzoic acid?
3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-2-cyanobenzoic acid has a molecular weight of 471.56 g/mol, XLogP of 3.81, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]-2-cyanobenzoic acid is sourced from PubChem (CID 118365698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).