(2R,6S)-N-[(1S)-2-[(3R)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]-2,6-dimethylmorpholine-4-carboxamide

C40H40ClN7O6 — CID 135956027

IUPAC(2R,6S)-N-[(1S)-2-[(3R)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]-2,6-dimethylmorpholine-4-carboxamide
SMILESC[C@@H]1CN(C(=O)N[C@H](C(=O)N2CCOC[C@@H]2C(=O)Nc2ccc(C#Cc3cn(CCC#N)nc3-c3cc(Cl)ccc3O)cc2)c2ccccc2)C[C@H](C)O1
InChIInChI=1S/C40H40ClN7O6/c1-26-22-46(23-27(2)54-26)40(52)44-37(29-7-4-3-5-8-29)39(51)48-19-20-53-25-34(48)38(50)43-32-14-10-28(11-15-32)9-12-30-24-47(18-6-17-42)45-36(30)33-21-31(41)13-16-35(33)49/h3-5,7-8,10-11,13-16,21,24,26-27,34,37,49H,6,18-20,22-23,25H2,1-2H3,(H,43,50)(H,44,52)/t26-,27+,34-,37+/m1/s1
InChIKeyQBCXLHXWYLCUQG-JTZCAMAJSA-N
MW750.26 g/mol
LogP4.95
Rot. Bonds8

About (2R,6S)-N-[(1S)-2-[(3R)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]-2,6-dimethylmorpholine-4-carboxamide

(2R,6S)-N-[(1S)-2-[(3R)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]-2,6-dimethylmorpholine-4-carboxamide (PubChem CID 135956027) has the molecular formula C40H40ClN7O6 and a molecular weight of 750.26 g/mol. Its IUPAC name is (2R,6S)-N-[(1S)-2-[(3R)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]-2,6-dimethylmorpholine-4-carboxamide.

Molecular Properties

Compound Name(2R,6S)-N-[(1S)-2-[(3R)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]-2,6-dimethylmorpholine-4-carboxamide
PubChem CID135956027
Molecular FormulaC40H40ClN7O6
Molecular Weight750.26 g/mol
Exact Mass749.27
IUPAC Name(2R,6S)-N-[(1S)-2-[(3R)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]-2,6-dimethylmorpholine-4-carboxamide
SMILESC[C@@H]1CN(C(=O)N[C@H](C(=O)N2CCOC[C@@H]2C(=O)Nc2ccc(C#Cc3cn(CCC#N)nc3-c3cc(Cl)ccc3O)cc2)c2ccccc2)C[C@H](C)O1
InChIInChI=1S/C40H40ClN7O6/c1-26-22-46(23-27(2)54-26)40(52)44-37(29-7-4-3-5-8-29)39(51)48-19-20-53-25-34(48)38(50)43-32-14-10-28(11-15-32)9-12-30-24-47(18-6-17-42)45-36(30)33-21-31(41)13-16-35(33)49/h3-5,7-8,10-11,13-16,21,24,26-27,34,37,49H,6,18-20,22-23,25H2,1-2H3,(H,43,50)(H,44,52)/t26-,27+,34-,37+/m1/s1
InChIKeyQBCXLHXWYLCUQG-JTZCAMAJSA-N
XLogP4.95
TPSA162.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500750.26
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,6S)-N-[(1S)-2-[(3R)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]-2,6-dimethylmorpholine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-N-[(1S)-2-[(3R)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]-2,6-dimethylmorpholine-4-carboxamide?
The IUPAC name of (2R,6S)-N-[(1S)-2-[(3R)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]-2,6-dimethylmorpholine-4-carboxamide (CID 135956027) is (2R,6S)-N-[(1S)-2-[(3R)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]-2,6-dimethylmorpholine-4-carboxamide.
What is the SMILES notation for (2R,6S)-N-[(1S)-2-[(3R)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]-2,6-dimethylmorpholine-4-carboxamide?
The canonical SMILES for (2R,6S)-N-[(1S)-2-[(3R)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]-2,6-dimethylmorpholine-4-carboxamide is C[C@@H]1CN(C(=O)N[C@H](C(=O)N2CCOC[C@@H]2C(=O)Nc2ccc(C#Cc3cn(CCC#N)nc3-c3cc(Cl)ccc3O)cc2)c2ccccc2)C[C@H](C)O1.
What is the InChIKey of (2R,6S)-N-[(1S)-2-[(3R)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]-2,6-dimethylmorpholine-4-carboxamide?
The InChIKey is QBCXLHXWYLCUQG-JTZCAMAJSA-N. The full InChI is InChI=1S/C40H40ClN7O6/c1-26-22-46(23-27(2)54-26)40(52)44-37(29-7-4-3-5-8-29)39(51)48-19-20-53-25-34(48)38(50)43-32-14-10-28(11-15-32)9-12-30-24-47(18-6-17-42)45-36(30)33-21-31(41)13-16-35(33)49/h3-5,7-8,10-11,13-16,21,24,26-27,34,37,49H,6,18-20,22-23,25H2,1-2H3,(H,43,50)(H,44,52)/t26-,27+,34-,37+/m1/s1.
What are the key properties of (2R,6S)-N-[(1S)-2-[(3R)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]-2,6-dimethylmorpholine-4-carboxamide?
(2R,6S)-N-[(1S)-2-[(3R)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]-2,6-dimethylmorpholine-4-carboxamide has a molecular weight of 750.26 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-N-[(1S)-2-[(3R)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-(2-cyanoethyl)pyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]-2,6-dimethylmorpholine-4-carboxamide is sourced from PubChem (CID 135956027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).