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

C34H36ClN9O3 — CID 122554061

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

4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(6-pyridin-3-yloxy-3-pyridinyl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 122554061) has the molecular formula C34H36ClN9O3 and a molecular weight of 654.18 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(6-pyridin-3-yloxy-3-pyridinyl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(6-pyridin-3-yloxy-3-pyridinyl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
• PubChem CID: 122554061
• Molecular Formula: C34H36ClN9O3
• Molecular Weight: 654.18 g/mol
• Exact Mass: 653.26
• IUPAC Name: 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(6-pyridin-3-yloxy-3-pyridinyl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
• SMILES: Cl.NCC1CCC(C(=O)N(C(=O)[C@@H](N)Cc2ccc(-c3ccc(Oc4cccnc4)nc3)cc2)c2ccc(-c3nn[nH]n3)cc2)CC1
• InChI: InChI=1S/C34H35N9O3.ClH/c35-19-23-5-9-26(10-6-23)33(44)43(28-14-11-25(12-15-28)32-39-41-42-40-32)34(45)30(36)18-22-3-7-24(8-4-22)27-13-16-31(38-20-27)46-29-2-1-17-37-21-29;/h1-4,7-8,11-17,20-21,23,26,30H,5-6,9-10,18-19,35-36H2,(H,39,40,41,42);1H/t23?,26?,30-;/m0./s1
• InChIKey: ZRFCHBQZLNFYFR-JBQHGYKOSA-N
• XLogP: 4.73
• TPSA: 178.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.18
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(6-pyridin-3-yloxy-3-pyridinyl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride (CID 122554061) is 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(6-pyridin-3-yloxy-3-pyridinyl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride.

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

The canonical SMILES for 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(6-pyridin-3-yloxy-3-pyridinyl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride is Cl.NCC1CCC(C(=O)N(C(=O)[C@@H](N)Cc2ccc(-c3ccc(Oc4cccnc4)nc3)cc2)c2ccc(-c3nn[nH]n3)cc2)CC1.

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

The InChIKey is ZRFCHBQZLNFYFR-JBQHGYKOSA-N. The full InChI is InChI=1S/C34H35N9O3.ClH/c35-19-23-5-9-26(10-6-23)33(44)43(28-14-11-25(12-15-28)32-39-41-42-40-32)34(45)30(36)18-22-3-7-24(8-4-22)27-13-16-31(38-20-27)46-29-2-1-17-37-21-29;/h1-4,7-8,11-17,20-21,23,26,30H,5-6,9-10,18-19,35-36H2,(H,39,40,41,42);1H/t23?,26?,30-;/m0./s1.

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

4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(6-pyridin-3-yloxy-3-pyridinyl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 654.18 g/mol, XLogP of 4.73, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-N-[(2S)-2-amino-3-[4-(6-pyridin-3-yloxy-3-pyridinyl)phenyl]propanoyl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 122554061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).