4-(aminomethyl)-N-[(2S)-1-amino-3-[4-(4-methyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride

C30H35ClN8O2 — CID 122554235

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

4-(aminomethyl)-N-[(2S)-1-amino-3-[4-(4-methyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 122554235) has the molecular formula C30H35ClN8O2 and a molecular weight of 575.12 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2S)-1-amino-3-[4-(4-methyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 4-(aminomethyl)-N-[(2S)-1-amino-3-[4-(4-methyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
• PubChem CID: 122554235
• Molecular Formula: C30H35ClN8O2
• Molecular Weight: 575.12 g/mol
• Exact Mass: 574.26
• IUPAC Name: 4-(aminomethyl)-N-[(2S)-1-amino-3-[4-(4-methyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
• SMILES: Cc1ccncc1-c1ccc(C[C@@H](C(N)=O)N(C(=O)C2CCC(CN)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1.Cl
• InChI: InChI=1S/C30H34N8O2.ClH/c1-19-14-15-33-18-26(19)22-6-2-20(3-7-22)16-27(28(32)39)38(30(40)24-8-4-21(17-31)5-9-24)25-12-10-23(11-13-25)29-34-36-37-35-29;/h2-3,6-7,10-15,18,21,24,27H,4-5,8-9,16-17,31H2,1H3,(H2,32,39)(H,34,35,36,37);1H/t21?,24?,27-;/m0./s1
• InChIKey: OJUQXBYAQLVJKX-LIPTUAQFSA-N
• XLogP: 3.85
• TPSA: 156.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.12
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-(aminomethyl)-N-[(2S)-1-amino-3-[4-(4-methyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride (CID 122554235) is 4-(aminomethyl)-N-[(2S)-1-amino-3-[4-(4-methyl-3-pyridinyl)phenyl]-1-oxopropan-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-3-[4-(4-methyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride?

The canonical SMILES for 4-(aminomethyl)-N-[(2S)-1-amino-3-[4-(4-methyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride is Cc1ccncc1-c1ccc(C[C@@H](C(N)=O)N(C(=O)C2CCC(CN)CC2)c2ccc(-c3nn[nH]n3)cc2)cc1.Cl.

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

The InChIKey is OJUQXBYAQLVJKX-LIPTUAQFSA-N. The full InChI is InChI=1S/C30H34N8O2.ClH/c1-19-14-15-33-18-26(19)22-6-2-20(3-7-22)16-27(28(32)39)38(30(40)24-8-4-21(17-31)5-9-24)25-12-10-23(11-13-25)29-34-36-37-35-29;/h2-3,6-7,10-15,18,21,24,27H,4-5,8-9,16-17,31H2,1H3,(H2,32,39)(H,34,35,36,37);1H/t21?,24?,27-;/m0./s1.

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

4-(aminomethyl)-N-[(2S)-1-amino-3-[4-(4-methyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 575.12 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-N-[(2S)-1-amino-3-[4-(4-methyl-3-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 122554235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).