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

C27H44ClN7O6 — CID 175757792

IUPAC(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-[(4R)-4-oxamoyloxepan-4-yl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)N[C@]2(C(=O)C(N)=O)CCCOCC2)N(C(=O)[C@H](N)CC2CCCCC2)C1.Cl
InChIInChI=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+;/m0./s1
InChIKeyHSJKGZSREYVVEM-KAZMLNILSA-N
MW598.15 g/mol
LogP0.48
Rot. Bonds9

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

(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-[(4R)-4-oxamoyloxepan-4-yl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 175757792) has the molecular formula C27H44ClN7O6 and a molecular weight of 598.15 g/mol. Its IUPAC name is (2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-[(4R)-4-oxamoyloxepan-4-yl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-[(4R)-4-oxamoyloxepan-4-yl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID175757792
Molecular FormulaC27H44ClN7O6
Molecular Weight598.15 g/mol
Exact Mass597.30
IUPAC Name(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-[(4R)-4-oxamoyloxepan-4-yl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)N[C@]2(C(=O)C(N)=O)CCCOCC2)N(C(=O)[C@H](N)CC2CCCCC2)C1.Cl
InChIInChI=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+;/m0./s1
InChIKeyHSJKGZSREYVVEM-KAZMLNILSA-N
XLogP0.48
TPSA195.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.15
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-[(4R)-4-oxamoyloxepan-4-yl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-[(4R)-4-oxamoyloxepan-4-yl]pyrrolidine-2-carboxamide;hydrochloride (CID 175757792) is (2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-[(4R)-4-oxamoyloxepan-4-yl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-[(4R)-4-oxamoyloxepan-4-yl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-[(4R)-4-oxamoyloxepan-4-yl]pyrrolidine-2-carboxamide;hydrochloride is CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)N[C@]2(C(=O)C(N)=O)CCCOCC2)N(C(=O)[C@H](N)CC2CCCCC2)C1.Cl.
What is the InChIKey of (2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-[(4R)-4-oxamoyloxepan-4-yl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is HSJKGZSREYVVEM-KAZMLNILSA-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+;/m0./s1.
What are the key properties of (2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-[(4R)-4-oxamoyloxepan-4-yl]pyrrolidine-2-carboxamide;hydrochloride?
(2S,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-[(4R)-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,4S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]-N-[(4R)-4-oxamoyloxepan-4-yl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 175757792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).