4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride

C29H33ClN8O3 — CID 122554289

About 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride

4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 122554289) has the molecular formula C29H33ClN8O3 and a molecular weight of 577.09 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
• PubChem CID: 122554289
• Molecular Formula: C29H33ClN8O3
• Molecular Weight: 577.09 g/mol
• Exact Mass: 576.24
• IUPAC Name: 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
• SMILES: Cl.NCC1CCC(C(=O)N(c2ccc(-c3nn[nH]n3)cc2)[C@@H](Cc2ccc(-c3ccc(=O)[nH]c3)cc2)C(N)=O)CC1
• InChI: InChI=1S/C29H32N8O3.ClH/c30-16-19-3-7-22(8-4-19)29(40)37(24-12-9-21(10-13-24)28-33-35-36-34-28)25(27(31)39)15-18-1-5-20(6-2-18)23-11-14-26(38)32-17-23;/h1-2,5-6,9-14,17,19,22,25H,3-4,7-8,15-16,30H2,(H2,31,39)(H,32,38)(H,33,34,35,36);1H/t19?,22?,25-;/m0./s1
• InChIKey: INQKBNYHAAPJNG-UGJQIJAGSA-N
• XLogP: 2.84
• TPSA: 176.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.09
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride?

The IUPAC name of 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride (CID 122554289) is 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride.

What is the SMILES notation for 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride?

The canonical SMILES for 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride is Cl.NCC1CCC(C(=O)N(c2ccc(-c3nn[nH]n3)cc2)[C@@H](Cc2ccc(-c3ccc(=O)[nH]c3)cc2)C(N)=O)CC1.

What is the InChIKey of 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride?

The InChIKey is INQKBNYHAAPJNG-UGJQIJAGSA-N. The full InChI is InChI=1S/C29H32N8O3.ClH/c30-16-19-3-7-22(8-4-19)29(40)37(24-12-9-21(10-13-24)28-33-35-36-34-28)25(27(31)39)15-18-1-5-20(6-2-18)23-11-14-26(38)32-17-23;/h1-2,5-6,9-14,17,19,22,25H,3-4,7-8,15-16,30H2,(H2,31,39)(H,32,38)(H,33,34,35,36);1H/t19?,22?,25-;/m0./s1.

What are the key properties of 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride?

4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 577.09 g/mol, XLogP of 2.84, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-N-[(2S)-1-amino-1-oxo-3-[4-(6-oxo-1H-pyridin-3-yl)phenyl]propan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 122554289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).