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

C32H35N5O2 — CID 11706315

IUPAC4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-phenyl-1H-imidazol-5-yl]benzamide
SMILESNCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccccc3)c(-c3ccc(C(N)=O)cc3)[nH]2)CC1
InChIInChI=1S/C32H35N5O2/c33-20-22-11-13-26(14-12-22)32(39)35-27(19-21-7-3-1-4-8-21)31-36-28(23-9-5-2-6-10-23)29(37-31)24-15-17-25(18-16-24)30(34)38/h1-10,15-18,22,26-27H,11-14,19-20,33H2,(H2,34,38)(H,35,39)(H,36,37)/t22?,26?,27-/m0/s1
InChIKeyOOPHSZQEYJZISW-DFTBRHRKSA-N
MW521.67 g/mol
LogP5.01
Rot. Bonds9

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

4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-phenyl-1H-imidazol-5-yl]benzamide (PubChem CID 11706315) has the molecular formula C32H35N5O2 and a molecular weight of 521.67 g/mol. Its IUPAC name is 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-phenyl-1H-imidazol-5-yl]benzamide.

Molecular Properties

Compound Name4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-phenyl-1H-imidazol-5-yl]benzamide
PubChem CID11706315
Molecular FormulaC32H35N5O2
Molecular Weight521.67 g/mol
Exact Mass521.28
IUPAC Name4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-phenyl-1H-imidazol-5-yl]benzamide
SMILESNCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccccc3)c(-c3ccc(C(N)=O)cc3)[nH]2)CC1
InChIInChI=1S/C32H35N5O2/c33-20-22-11-13-26(14-12-22)32(39)35-27(19-21-7-3-1-4-8-21)31-36-28(23-9-5-2-6-10-23)29(37-31)24-15-17-25(18-16-24)30(34)38/h1-10,15-18,22,26-27H,11-14,19-20,33H2,(H2,34,38)(H,35,39)(H,36,37)/t22?,26?,27-/m0/s1
InChIKeyOOPHSZQEYJZISW-DFTBRHRKSA-N
XLogP5.01
TPSA126.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.67
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-[benzoyl(methyl)amino]phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide
CID 66674851
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-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[3-(2,3-dihydroindole-1-carbonyl)phenyl]ethyl]-5-chloro-1H-imidazol-4-yl]benzamide
CID 11643040
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
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
N-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide
CID 66674467
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
3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]ethyl]-N-(3-methylbutyl)benzamide
CID 77106853
4-(aminomethyl)-N-[1-[3-[4-(aminomethyl)phenyl]phenyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 25254118
4-(aminomethyl)-N-[(1S)-2-phenyl-1-(5-phenyl-1,3-oxazol-2-yl)ethyl]cyclohexane-1-carboxamide
CID 66674212

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-phenyl-1H-imidazol-5-yl]benzamide?
The IUPAC name of 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-phenyl-1H-imidazol-5-yl]benzamide (CID 11706315) is 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-phenyl-1H-imidazol-5-yl]benzamide.
What is the SMILES notation for 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-phenyl-1H-imidazol-5-yl]benzamide?
The canonical SMILES for 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-phenyl-1H-imidazol-5-yl]benzamide is NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccccc3)c(-c3ccc(C(N)=O)cc3)[nH]2)CC1.
What is the InChIKey of 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-phenyl-1H-imidazol-5-yl]benzamide?
The InChIKey is OOPHSZQEYJZISW-DFTBRHRKSA-N. The full InChI is InChI=1S/C32H35N5O2/c33-20-22-11-13-26(14-12-22)32(39)35-27(19-21-7-3-1-4-8-21)31-36-28(23-9-5-2-6-10-23)29(37-31)24-15-17-25(18-16-24)30(34)38/h1-10,15-18,22,26-27H,11-14,19-20,33H2,(H2,34,38)(H,35,39)(H,36,37)/t22?,26?,27-/m0/s1.
What are the key properties of 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-phenyl-1H-imidazol-5-yl]benzamide?
4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-phenyl-1H-imidazol-5-yl]benzamide has a molecular weight of 521.67 g/mol, XLogP of 5.01, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-phenyl-1H-imidazol-5-yl]benzamide is sourced from PubChem (CID 11706315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).