(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-(2-fluoro-5-propanoylphenyl)phenyl]methyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]butanamide

C34H37FN6O3 — CID 158814904

IUPAC(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-(2-fluoro-5-propanoylphenyl)phenyl]methyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]butanamide
SMILESCCC(=O)c1ccc(F)c(-c2cccc(C[C@H](CC(=O)C3CCC(CN)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)c2)c1
InChIInChI=1S/C34H37FN6O3/c1-2-31(42)26-12-15-30(35)29(18-26)25-5-3-4-22(16-25)17-27(19-32(43)23-8-6-21(20-36)7-9-23)34(44)37-28-13-10-24(11-14-28)33-38-40-41-39-33/h3-5,10-16,18,21,23,27H,2,6-9,17,19-20,36H2,1H3,(H,37,44)(H,38,39,40,41)/t21?,23?,27-/m1/s1
InChIKeyIVDJZJTYZUPJKX-AISLOGHRSA-N
MW596.71 g/mol
LogP5.79
Rot. Bonds12

About (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-(2-fluoro-5-propanoylphenyl)phenyl]methyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]butanamide

(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-(2-fluoro-5-propanoylphenyl)phenyl]methyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]butanamide (PubChem CID 158814904) has the molecular formula C34H37FN6O3 and a molecular weight of 596.71 g/mol. Its IUPAC name is (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-(2-fluoro-5-propanoylphenyl)phenyl]methyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]butanamide.

Molecular Properties

Compound Name(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-(2-fluoro-5-propanoylphenyl)phenyl]methyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]butanamide
PubChem CID158814904
Molecular FormulaC34H37FN6O3
Molecular Weight596.71 g/mol
Exact Mass596.29
IUPAC Name(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-(2-fluoro-5-propanoylphenyl)phenyl]methyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]butanamide
SMILESCCC(=O)c1ccc(F)c(-c2cccc(C[C@H](CC(=O)C3CCC(CN)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)c2)c1
InChIInChI=1S/C34H37FN6O3/c1-2-31(42)26-12-15-30(35)29(18-26)25-5-3-4-22(16-25)17-27(19-32(43)23-8-6-21(20-36)7-9-23)34(44)37-28-13-10-24(11-14-28)33-38-40-41-39-33/h3-5,10-16,18,21,23,27H,2,6-9,17,19-20,36H2,1H3,(H,37,44)(H,38,39,40,41)/t21?,23?,27-/m1/s1
InChIKeyIVDJZJTYZUPJKX-AISLOGHRSA-N
XLogP5.79
TPSA143.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.71
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-(2-fluoro-5-propanoylphenyl)phenyl]methyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]butanamide with MolForge

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Related Compounds

tert-butyl N-[[4-[(3R)-3-[[3-(2-fluoro-5-propanoylphenyl)phenyl]methyl]-4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate
CID 158550903
(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]butanamide
CID 158304396
4-[3-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3-methylbenzamide
CID 161278176
tert-butyl N-[[4-[(3R)-3-[[3-(4-amino-2-methylphenyl)phenyl]methyl]-4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate
CID 153133576
methyl 3-[3-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]butyl]phenyl]benzoate
CID 161077020
tert-butyl N-[[4-[(3R)-3-[[3-[3-(cyclopropylmethylsulfonyl)phenyl]phenyl]methyl]-4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate
CID 159822825
(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[4-[2-methyl-4-(piperidin-4-ylsulfamoyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]butanamide
CID 158482576
tert-butyl N-[[4-[(3R)-3-[[3-[3-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]methyl]-4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]butanoyl]cyclohexyl]methyl]carbamate
CID 159404283
4-[3-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-(3-azabicyclo[3.1.0]hexan-6-yl)-3-methylbenzamide;hydrochloride
CID 122484133
(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-fluoro-4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxo-N-[4-(3H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 158680688
4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-methylbenzamide
CID 147844285
4-(aminomethyl)-N-[3-[3-[6-[3-(methylamino)propoxy]-3-pyridinyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide
CID 123778978

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-(2-fluoro-5-propanoylphenyl)phenyl]methyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]butanamide?
The IUPAC name of (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-(2-fluoro-5-propanoylphenyl)phenyl]methyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]butanamide (CID 158814904) is (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-(2-fluoro-5-propanoylphenyl)phenyl]methyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]butanamide.
What is the SMILES notation for (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-(2-fluoro-5-propanoylphenyl)phenyl]methyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]butanamide?
The canonical SMILES for (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-(2-fluoro-5-propanoylphenyl)phenyl]methyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]butanamide is CCC(=O)c1ccc(F)c(-c2cccc(C[C@H](CC(=O)C3CCC(CN)CC3)C(=O)Nc3ccc(-c4nn[nH]n4)cc3)c2)c1.
What is the InChIKey of (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-(2-fluoro-5-propanoylphenyl)phenyl]methyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]butanamide?
The InChIKey is IVDJZJTYZUPJKX-AISLOGHRSA-N. The full InChI is InChI=1S/C34H37FN6O3/c1-2-31(42)26-12-15-30(35)29(18-26)25-5-3-4-22(16-25)17-27(19-32(43)23-8-6-21(20-36)7-9-23)34(44)37-28-13-10-24(11-14-28)33-38-40-41-39-33/h3-5,10-16,18,21,23,27H,2,6-9,17,19-20,36H2,1H3,(H,37,44)(H,38,39,40,41)/t21?,23?,27-/m1/s1.
What are the key properties of (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-(2-fluoro-5-propanoylphenyl)phenyl]methyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]butanamide?
(2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-(2-fluoro-5-propanoylphenyl)phenyl]methyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]butanamide has a molecular weight of 596.71 g/mol, XLogP of 5.79, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[4-(aminomethyl)cyclohexyl]-2-[[3-(2-fluoro-5-propanoylphenyl)phenyl]methyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]butanamide is sourced from PubChem (CID 158814904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).