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

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

(2S,4S)-1-(2-amino-3-cyclohexylpropanoyl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 146192085) has the molecular formula C26H42ClN7O6 and a molecular weight of 584.12 g/mol. Its IUPAC name is (2S,4S)-1-(2-amino-3-cyclohexylpropanoyl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name	(2S,4S)-1-(2-amino-3-cyclohexylpropanoyl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride
PubChem CID	146192085
Molecular Formula	C26H42ClN7O6
Molecular Weight	584.12 g/mol
Exact Mass	583.29
IUPAC Name	(2S,4S)-1-(2-amino-3-cyclohexylpropanoyl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride
SMILES	CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCOCC2)N(C(=O)C(N)CC2CCCCC2)C1.Cl
InChI	InChI=1S/C26H41N7O6.ClH/c1-25(2,38)20-14-29-31-33(20)17-13-19(23(36)30-26(21(34)22(28)35)8-10-39-11-9-26)32(15-17)24(37)18(27)12-16-6-4-3-5-7-16;/h14,16-19,38H,3-13,15,27H2,1-2H3,(H2,28,35)(H,30,36);1H/t17-,18?,19-;/m0./s1
InChIKey	SUYNGFBZPQEFBH-MEQGUPLSSA-N
XLogP	0.09
TPSA	195.76 Å²
H-Bond Donors	4
H-Bond Acceptors	10
Rotatable Bonds	9
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.12
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-1-(2-amino-3-cyclohexylpropanoyl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride (CID 146192085) is (2S,4S)-1-(2-amino-3-cyclohexylpropanoyl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride.

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

The canonical SMILES for (2S,4S)-1-(2-amino-3-cyclohexylpropanoyl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride is CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC2(C(=O)C(N)=O)CCOCC2)N(C(=O)C(N)CC2CCCCC2)C1.Cl.

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

The InChIKey is SUYNGFBZPQEFBH-MEQGUPLSSA-N. The full InChI is InChI=1S/C26H41N7O6.ClH/c1-25(2,38)20-14-29-31-33(20)17-13-19(23(36)30-26(21(34)22(28)35)8-10-39-11-9-26)32(15-17)24(37)18(27)12-16-6-4-3-5-7-16;/h14,16-19,38H,3-13,15,27H2,1-2H3,(H2,28,35)(H,30,36);1H/t17-,18?,19-;/m0./s1.

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

(2S,4S)-1-(2-amino-3-cyclohexylpropanoyl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 584.12 g/mol, XLogP of 0.09, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-(2-amino-3-cyclohexylpropanoyl)-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(4-oxamoyloxan-4-yl)pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 146192085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).