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

C36H44ClN9O3 — CID 122462061

IUPAC2-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-ylbenzamide;hydrochloride
SMILESCl.NCC1CCC(C(=O)N[C@@H](Cc2ccc(-c3ccccc3C(=O)NC3CCNCC3)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C36H43N9O3.ClH/c37-22-24-7-11-27(12-8-24)34(46)41-32(36(48)40-28-15-13-26(14-16-28)33-42-44-45-43-33)21-23-5-9-25(10-6-23)30-3-1-2-4-31(30)35(47)39-29-17-19-38-20-18-29;/h1-6,9-10,13-16,24,27,29,32,38H,7-8,11-12,17-22,37H2,(H,39,47)(H,40,48)(H,41,46)(H,42,43,44,45);1H/t24?,27?,32-;/m0./s1
InChIKeyJSAJQBFDDLWOEX-KCXYVPNISA-N
MW686.26 g/mol
LogP3.87
Rot. Bonds11

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

2-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-ylbenzamide;hydrochloride (PubChem CID 122462061) has the molecular formula C36H44ClN9O3 and a molecular weight of 686.26 g/mol. Its IUPAC name is 2-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-ylbenzamide;hydrochloride.

Molecular Properties

Compound Name2-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-ylbenzamide;hydrochloride
PubChem CID122462061
Molecular FormulaC36H44ClN9O3
Molecular Weight686.26 g/mol
Exact Mass685.33
IUPAC Name2-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-ylbenzamide;hydrochloride
SMILESCl.NCC1CCC(C(=O)N[C@@H](Cc2ccc(-c3ccccc3C(=O)NC3CCNCC3)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C36H43N9O3.ClH/c37-22-24-7-11-27(12-8-24)34(46)41-32(36(48)40-28-15-13-26(14-16-28)33-42-44-45-43-33)21-23-5-9-25(10-6-23)30-3-1-2-4-31(30)35(47)39-29-17-19-38-20-18-29;/h1-6,9-10,13-16,24,27,29,32,38H,7-8,11-12,17-22,37H2,(H,39,47)(H,40,48)(H,41,46)(H,42,43,44,45);1H/t24?,27?,32-;/m0./s1
InChIKeyJSAJQBFDDLWOEX-KCXYVPNISA-N
XLogP3.87
TPSA179.81 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.26
LogP ≤ 53.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-ylbenzamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-ylbenzamide;hydrochloride?
The IUPAC name of 2-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-ylbenzamide;hydrochloride (CID 122462061) is 2-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-ylbenzamide;hydrochloride.
What is the SMILES notation for 2-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-ylbenzamide;hydrochloride?
The canonical SMILES for 2-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-ylbenzamide;hydrochloride is Cl.NCC1CCC(C(=O)N[C@@H](Cc2ccc(-c3ccccc3C(=O)NC3CCNCC3)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1.
What is the InChIKey of 2-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-ylbenzamide;hydrochloride?
The InChIKey is JSAJQBFDDLWOEX-KCXYVPNISA-N. The full InChI is InChI=1S/C36H43N9O3.ClH/c37-22-24-7-11-27(12-8-24)34(46)41-32(36(48)40-28-15-13-26(14-16-28)33-42-44-45-43-33)21-23-5-9-25(10-6-23)30-3-1-2-4-31(30)35(47)39-29-17-19-38-20-18-29;/h1-6,9-10,13-16,24,27,29,32,38H,7-8,11-12,17-22,37H2,(H,39,47)(H,40,48)(H,41,46)(H,42,43,44,45);1H/t24?,27?,32-;/m0./s1.
What are the key properties of 2-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-ylbenzamide;hydrochloride?
2-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-ylbenzamide;hydrochloride has a molecular weight of 686.26 g/mol, XLogP of 3.87, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-ylbenzamide;hydrochloride is sourced from PubChem (CID 122462061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).