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

C33H40ClN9O3 — CID 122554093

About 4-(aminomethyl)-N-[(2S)-1-amino-3-[4-(2-morpholin-4-yl-4-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-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 122554093) has the molecular formula C33H40ClN9O3 and a molecular weight of 646.20 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(2S)-1-amino-3-[4-(2-morpholin-4-yl-4-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-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride
• PubChem CID: 122554093
• Molecular Formula: C33H40ClN9O3
• Molecular Weight: 646.20 g/mol
• Exact Mass: 645.29
• IUPAC Name: 4-(aminomethyl)-N-[(2S)-1-amino-3-[4-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxopropan-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(-c3ccnc(N4CCOCC4)c3)cc2)C(N)=O)CC1
• InChI: InChI=1S/C33H39N9O3.ClH/c34-21-23-3-7-26(8-4-23)33(44)42(28-11-9-25(10-12-28)32-37-39-40-38-32)29(31(35)43)19-22-1-5-24(6-2-22)27-13-14-36-30(20-27)41-15-17-45-18-16-41;/h1-2,5-6,9-14,20,23,26,29H,3-4,7-8,15-19,21,34H2,(H2,35,43)(H,37,38,39,40);1H/t23?,26?,29-;/m0./s1
• InChIKey: HPFOPGICIUOCJI-ONZOXUSUSA-N
• XLogP: 3.38
• TPSA: 169.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.20
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(2S)-1-amino-3-[4-(2-morpholin-4-yl-4-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-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride (CID 122554093) is 4-(aminomethyl)-N-[(2S)-1-amino-3-[4-(2-morpholin-4-yl-4-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-(2-morpholin-4-yl-4-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-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxopropan-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(-c3ccnc(N4CCOCC4)c3)cc2)C(N)=O)CC1.

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

The InChIKey is HPFOPGICIUOCJI-ONZOXUSUSA-N. The full InChI is InChI=1S/C33H39N9O3.ClH/c34-21-23-3-7-26(8-4-23)33(44)42(28-11-9-25(10-12-28)32-37-39-40-38-32)29(31(35)43)19-22-1-5-24(6-2-22)27-13-14-36-30(20-27)41-15-17-45-18-16-41;/h1-2,5-6,9-14,20,23,26,29H,3-4,7-8,15-19,21,34H2,(H2,35,43)(H,37,38,39,40);1H/t23?,26?,29-;/m0./s1.

What are the key properties of 4-(aminomethyl)-N-[(2S)-1-amino-3-[4-(2-morpholin-4-yl-4-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-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 646.20 g/mol, XLogP of 3.38, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-N-[(2S)-1-amino-3-[4-(2-morpholin-4-yl-4-pyridinyl)phenyl]-1-oxopropan-2-yl]-N-[4-(2H-tetrazol-5-yl)phenyl]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 122554093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).