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

C35H43ClN8O4 — CID 122528272

IUPAC4-[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
SMILESCc1cc(C(=O)NC(C)CO)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1.Cl
InChIInChI=1S/C35H42N8O4.ClH/c1-21-17-28(34(46)37-22(2)20-44)13-16-30(21)25-7-3-23(4-8-25)18-31(39-33(45)27-9-5-24(19-36)6-10-27)35(47)38-29-14-11-26(12-15-29)32-40-42-43-41-32;/h3-4,7-8,11-17,22,24,27,31,44H,5-6,9-10,18-20,36H2,1-2H3,(H,37,46)(H,38,47)(H,39,45)(H,40,41,42,43);1H/t22?,24?,27?,31-;/m0./s1
InChIKeyRTOOYQLVYCKWGY-QWXANFNGSA-N
MW675.23 g/mol
LogP3.81
Rot. Bonds12

About 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

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 (PubChem CID 122528272) has the molecular formula C35H43ClN8O4 and a molecular weight of 675.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID122528272
Molecular FormulaC35H43ClN8O4
Molecular Weight675.23 g/mol
Exact Mass674.31
IUPAC Name4-[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
SMILESCc1cc(C(=O)NC(C)CO)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1.Cl
InChIInChI=1S/C35H42N8O4.ClH/c1-21-17-28(34(46)37-22(2)20-44)13-16-30(21)25-7-3-23(4-8-25)18-31(39-33(45)27-9-5-24(19-36)6-10-27)35(47)38-29-14-11-26(12-15-29)32-40-42-43-41-32;/h3-4,7-8,11-17,22,24,27,31,44H,5-6,9-10,18-20,36H2,1-2H3,(H,37,46)(H,38,47)(H,39,45)(H,40,41,42,43);1H/t22?,24?,27?,31-;/m0./s1
InChIKeyRTOOYQLVYCKWGY-QWXANFNGSA-N
XLogP3.81
TPSA188.01 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.23
LogP ≤ 53.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-[2-(diethylamino)ethyl]-3-methylbenzamide
CID 122528217
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-methyl-N-(2-methylpiperidin-4-yl)benzamide;hydrochloride
CID 122528374
[4-[[(2S)-3-[4-[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122528094
4-(aminomethyl)-N-[(2S)-3-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 122528478
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-[5-(1,1,2,2-tetrafluoro-3-oxopropyl)-1H-1,2,4-triazol-3-yl]anilino]propyl]phenyl]-N-[(2S)-1-hydroxypropan-2-yl]-3-methylbenzamide
CID 145154990
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
4-[5-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]-2-methoxyphenyl]-3-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide;hydrochloride
CID 122484015
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-ethoxy-N-piperidin-4-ylbenzamide;hydrochloride
CID 122528441
4-(aminomethyl)-N-[(2S)-3-[4-[2-methyl-5-(piperazine-1-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 122459794
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-chloro-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 122528449

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(=O)NC(C)CO)ccc1-c1ccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)cc1.Cl.
What is the InChIKey of 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?
The InChIKey is RTOOYQLVYCKWGY-QWXANFNGSA-N. The full InChI is InChI=1S/C35H42N8O4.ClH/c1-21-17-28(34(46)37-22(2)20-44)13-16-30(21)25-7-3-23(4-8-25)18-31(39-33(45)27-9-5-24(19-36)6-10-27)35(47)38-29-14-11-26(12-15-29)32-40-42-43-41-32;/h3-4,7-8,11-17,22,24,27,31,44H,5-6,9-10,18-20,36H2,1-2H3,(H,37,46)(H,38,47)(H,39,45)(H,40,41,42,43);1H/t22?,24?,27?,31-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 675.23 g/mol, XLogP of 3.81, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122528272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).