(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

C37H46N8O4S — CID 158482576

IUPAC(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
SMILESCc1cc(S(=O)(=O)NC2CCNCC2)ccc1-c1ccc(C[C@H](CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C37H46N8O4S/c1-24-20-33(50(48,49)43-32-16-18-39-19-17-32)14-15-34(24)27-6-2-25(3-7-27)21-30(22-35(46)28-8-4-26(23-38)5-9-28)37(47)40-31-12-10-29(11-13-31)36-41-44-45-42-36/h2-3,6-7,10-15,20,26,28,30,32,39,43H,4-5,8-9,16-19,21-23,38H2,1H3,(H,40,47)(H,41,42,44,45)/t26?,28?,30-/m1/s1
InChIKeyHHRULHCNFHIQGJ-IEZXHERLSA-N
MW698.89 g/mol
LogP4.39
Rot. Bonds13

About (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

(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 (PubChem CID 158482576) has the molecular formula C37H46N8O4S and a molecular weight of 698.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158482576
Molecular FormulaC37H46N8O4S
Molecular Weight698.89 g/mol
Exact Mass698.34
IUPAC Name(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
SMILESCc1cc(S(=O)(=O)NC2CCNCC2)ccc1-c1ccc(C[C@H](CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1
InChIInChI=1S/C37H46N8O4S/c1-24-20-33(50(48,49)43-32-16-18-39-19-17-32)14-15-34(24)27-6-2-25(3-7-27)21-30(22-35(46)28-8-4-26(23-38)5-9-28)37(47)40-31-12-10-29(11-13-31)36-41-44-45-42-36/h2-3,6-7,10-15,20,26,28,30,32,39,43H,4-5,8-9,16-19,21-23,38H2,1H3,(H,40,47)(H,41,42,44,45)/t26?,28?,30-/m1/s1
InChIKeyHHRULHCNFHIQGJ-IEZXHERLSA-N
XLogP4.39
TPSA184.85 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.89
LogP ≤ 54.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

4-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-methyl-N-piperidin-4-ylbenzamide
CID 123367702
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
(2R)-4-[4-(aminomethyl)cyclohexyl]-N-[4-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-2-[[4-[5-(dimethylsulfamoyl)-2-methylphenyl]phenyl]methyl]-4-oxobutanamide
CID 158677919
(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]butanamide
CID 158304396
(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
4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[(2-oxo-3H-1-benzofuran-6-yl)carbamoyl]butyl]phenyl]-3-methyl-N-piperidin-4-ylbenzamide
CID 146779405
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
(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-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-methyl-N-[4-(methylamino)cyclohexyl]benzamide
CID 123934459
tert-butyl 4-[[3-methyl-4-[4-[(2R)-4-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 158863260
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-(1-hydroxypropan-2-yl)-3-methylbenzamide;hydrochloride
CID 122528272
4-[4-[(2R)-4-[4-(aminomethyl)cyclohexyl]-4-oxo-2-[[4-(3H-1,2,4-triazol-5-yl)phenyl]carbamoyl]butyl]phenyl]-3-ethoxy-N-piperidin-4-ylbenzamide
CID 160977849

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(S(=O)(=O)NC2CCNCC2)ccc1-c1ccc(C[C@H](CC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is HHRULHCNFHIQGJ-IEZXHERLSA-N. The full InChI is InChI=1S/C37H46N8O4S/c1-24-20-33(50(48,49)43-32-16-18-39-19-17-32)14-15-34(24)27-6-2-25(3-7-27)21-30(22-35(46)28-8-4-26(23-38)5-9-28)37(47)40-31-12-10-29(11-13-31)36-41-44-45-42-36/h2-3,6-7,10-15,20,26,28,30,32,39,43H,4-5,8-9,16-19,21-23,38H2,1H3,(H,40,47)(H,41,42,44,45)/t26?,28?,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 698.89 g/mol, XLogP of 4.39, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158482576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).