(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxepan-4-yl)pyrrolidine-2-carboxamide;hydrochloride

C27H44ClN7O6 — CID 170164286

About (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxepan-4-yl)pyrrolidine-2-carboxamide;hydrochloride

(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxepan-4-yl)pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 170164286) has the molecular formula C27H44ClN7O6 and a molecular weight of 598.15 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxepan-4-yl)pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxepan-4-yl)pyrrolidine-2-carboxamide;hydrochloride
• PubChem CID: 170164286
• Molecular Formula: C27H44ClN7O6
• Molecular Weight: 598.15 g/mol
• Exact Mass: 597.30
• IUPAC Name: (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxepan-4-yl)pyrrolidine-2-carboxamide;hydrochloride
• SMILES: CC(C)(O)c1cnnn1C1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCCOCC2)N(C(=O)[C@H](N)CC2CCCCC2)C1.Cl
• InChI: InChI=1S/C27H43N7O6.ClH/c1-26(2,39)21-15-30-32-34(21)18-14-20(33(16-18)25(38)19(28)13-17-7-4-3-5-8-17)24(37)31-27(22(35)23(29)36)9-6-11-40-12-10-27;/h15,17-20,39H,3-14,16,28H2,1-2H3,(H2,29,36)(H,31,37);1H/t18?,19-,20+,27?;/m1./s1
• InChIKey: HSJKGZSREYVVEM-HCIMHORHSA-N
• XLogP: 0.48
• TPSA: 195.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.15
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxepan-4-yl)pyrrolidine-2-carboxamide;hydrochloride?

The IUPAC name of (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxepan-4-yl)pyrrolidine-2-carboxamide;hydrochloride (CID 170164286) is (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxepan-4-yl)pyrrolidine-2-carboxamide;hydrochloride.

What is the SMILES notation for (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxepan-4-yl)pyrrolidine-2-carboxamide;hydrochloride?

The canonical SMILES for (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxepan-4-yl)pyrrolidine-2-carboxamide;hydrochloride is CC(C)(O)c1cnnn1C1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCCOCC2)N(C(=O)[C@H](N)CC2CCCCC2)C1.Cl.

What is the InChIKey of (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxepan-4-yl)pyrrolidine-2-carboxamide;hydrochloride?

The InChIKey is HSJKGZSREYVVEM-HCIMHORHSA-N. The full InChI is InChI=1S/C27H43N7O6.ClH/c1-26(2,39)21-15-30-32-34(21)18-14-20(33(16-18)25(38)19(28)13-17-7-4-3-5-8-17)24(37)31-27(22(35)23(29)36)9-6-11-40-12-10-27;/h15,17-20,39H,3-14,16,28H2,1-2H3,(H2,29,36)(H,31,37);1H/t18?,19-,20+,27?;/m1./s1.

What are the key properties of (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxepan-4-yl)pyrrolidine-2-carboxamide;hydrochloride?

(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxepan-4-yl)pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 598.15 g/mol, XLogP of 0.48, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxepan-4-yl)pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 170164286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).