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

C37H44ClN9O3 — CID 122484133

IUPAC4-[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
SMILESCc1cc(C(=O)NC2C3CNCC32)ccc1-c1cccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)c1.Cl
InChIInChI=1S/C37H43N9O3.ClH/c1-21-15-27(36(48)42-33-30-19-39-20-31(30)33)11-14-29(21)26-4-2-3-23(16-26)17-32(41-35(47)25-7-5-22(18-38)6-8-25)37(49)40-28-12-9-24(10-13-28)34-43-45-46-44-34;/h2-4,9-16,22,25,30-33,39H,5-8,17-20,38H2,1H3,(H,40,49)(H,41,47)(H,42,48)(H,43,44,45,46);1H/t22?,25?,30?,31?,32-,33?;/m0./s1
InChIKeyWGOUQYPBQIUXIR-BFOJHAQXSA-N
MW698.27 g/mol
LogP3.64
Rot. Bonds11

About 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

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 (PubChem CID 122484133) has the molecular formula C37H44ClN9O3 and a molecular weight of 698.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID122484133
Molecular FormulaC37H44ClN9O3
Molecular Weight698.27 g/mol
Exact Mass697.33
IUPAC Name4-[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
SMILESCc1cc(C(=O)NC2C3CNCC32)ccc1-c1cccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)c1.Cl
InChIInChI=1S/C37H43N9O3.ClH/c1-21-15-27(36(48)42-33-30-19-39-20-31(30)33)11-14-29(21)26-4-2-3-23(16-26)17-32(41-35(47)25-7-5-22(18-38)6-8-25)37(49)40-28-12-9-24(10-13-28)34-43-45-46-44-34;/h2-4,9-16,22,25,30-33,39H,5-8,17-20,38H2,1H3,(H,40,49)(H,41,47)(H,42,48)(H,43,44,45,46);1H/t22?,25?,30?,31?,32-,33?;/m0./s1
InChIKeyWGOUQYPBQIUXIR-BFOJHAQXSA-N
XLogP3.64
TPSA179.81 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.27
LogP ≤ 53.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 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 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-piperidin-4-ylbenzamide
CID 123367702
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-[(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-[(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-[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-[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-[[(2S)-3-[3-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122484095
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
[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-[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-[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-[3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 123890881

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(=O)NC2C3CNCC32)ccc1-c1cccc(C[C@H](NC(=O)C2CCC(CN)CC2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)c1.Cl.
What is the InChIKey of 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?
The InChIKey is WGOUQYPBQIUXIR-BFOJHAQXSA-N. The full InChI is InChI=1S/C37H43N9O3.ClH/c1-21-15-27(36(48)42-33-30-19-39-20-31(30)33)11-14-29(21)26-4-2-3-23(16-26)17-32(41-35(47)25-7-5-22(18-38)6-8-25)37(49)40-28-12-9-24(10-13-28)34-43-45-46-44-34;/h2-4,9-16,22,25,30-33,39H,5-8,17-20,38H2,1H3,(H,40,49)(H,41,47)(H,42,48)(H,43,44,45,46);1H/t22?,25?,30?,31?,32-,33?;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 698.27 g/mol, XLogP of 3.64, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122484133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).