3-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride

C37H46ClN9O4 — CID 122459803

IUPAC3-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
SMILESCl.NCC1CCC(C(=O)N[C@@H](Cc2ccc(-c3cccc(C(=O)NCCN4CCOCC4)c3)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C37H45N9O4.ClH/c38-24-26-6-10-29(11-7-26)36(48)41-33(37(49)40-32-14-12-28(13-15-32)34-42-44-45-43-34)22-25-4-8-27(9-5-25)30-2-1-3-31(23-30)35(47)39-16-17-46-18-20-50-21-19-46;/h1-5,8-9,12-15,23,26,29,33H,6-7,10-11,16-22,24,38H2,(H,39,47)(H,40,49)(H,41,48)(H,42,43,44,45);1H/t26?,29?,33-;/m0./s1
InChIKeyQPQYGKSTORATHU-PABRFYCWSA-N
MW716.29 g/mol
LogP3.45
Rot. Bonds13

About 3-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride

3-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride (PubChem CID 122459803) has the molecular formula C37H46ClN9O4 and a molecular weight of 716.29 g/mol. Its IUPAC name is 3-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
PubChem CID122459803
Molecular FormulaC37H46ClN9O4
Molecular Weight716.29 g/mol
Exact Mass715.34
IUPAC Name3-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
SMILESCl.NCC1CCC(C(=O)N[C@@H](Cc2ccc(-c3cccc(C(=O)NCCN4CCOCC4)c3)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C37H45N9O4.ClH/c38-24-26-6-10-29(11-7-26)36(48)41-33(37(49)40-32-14-12-28(13-15-32)34-42-44-45-43-34)22-25-4-8-27(9-5-25)30-2-1-3-31(23-30)35(47)39-16-17-46-18-20-50-21-19-46;/h1-5,8-9,12-15,23,26,29,33H,6-7,10-11,16-22,24,38H2,(H,39,47)(H,40,49)(H,41,48)(H,42,43,44,45);1H/t26?,29?,33-;/m0./s1
InChIKeyQPQYGKSTORATHU-PABRFYCWSA-N
XLogP3.45
TPSA180.25 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.29
LogP ≤ 53.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 3-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide;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-[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
4-(aminomethyl)-N-[3-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide
CID 123780777
[4-[[(2S)-1-oxo-3-[3-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122483968
4-(aminomethyl)-N-[3-[4-methyl-3-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide
CID 123986650
N-[2-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]phenyl]oxane-4-carboxamide;hydrochloride
CID 122462066
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-[[(2S)-3-[3-[3-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122483910
4-(aminomethyl)-N-[1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide
CID 123225133
3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-5-methyl-N-piperidin-4-ylbenzamide
CID 123937500
N-[3-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide
CID 123527403
4-(aminomethyl)-N-[1-oxo-3-[4-[2-(piperidine-1-carbonyl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide
CID 123354430
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 3-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?
The IUPAC name of 3-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride (CID 122459803) is 3-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride.
What is the SMILES notation for 3-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?
The canonical SMILES for 3-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride is Cl.NCC1CCC(C(=O)N[C@@H](Cc2ccc(-c3cccc(C(=O)NCCN4CCOCC4)c3)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1.
What is the InChIKey of 3-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?
The InChIKey is QPQYGKSTORATHU-PABRFYCWSA-N. The full InChI is InChI=1S/C37H45N9O4.ClH/c38-24-26-6-10-29(11-7-26)36(48)41-33(37(49)40-32-14-12-28(13-15-32)34-42-44-45-43-34)22-25-4-8-27(9-5-25)30-2-1-3-31(23-30)35(47)39-16-17-46-18-20-50-21-19-46;/h1-5,8-9,12-15,23,26,29,33H,6-7,10-11,16-22,24,38H2,(H,39,47)(H,40,49)(H,41,48)(H,42,43,44,45);1H/t26?,29?,33-;/m0./s1.
What are the key properties of 3-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride?
3-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride has a molecular weight of 716.29 g/mol, XLogP of 3.45, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride is sourced from PubChem (CID 122459803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).