2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfonylamino]ethyl (2R)-2-amino-3-methylpentanoate

C33H46F2N6O6S — CID 170178789

IUPAC2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfonylamino]ethyl (2R)-2-amino-3-methylpentanoate
SMILESCCC(C)[C@@H](N)C(=O)OCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(OC)c(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C33H46F2N6O6S/c1-4-22(2)28(36)31(43)47-20-15-37-48(44,45)23-5-6-24(25(21-23)40-16-11-32(9-10-32)12-17-40)30(42)39-27-8-7-26(46-3)29(38-27)41-18-13-33(34,35)14-19-41/h5-8,21-22,28,37H,4,9-20,36H2,1-3H3,(H,38,39,42)/t22?,28-/m1/s1
InChIKeyCYPMCCOKFMMKDV-AALRHGRASA-N
MW692.83 g/mol
LogP4.15
Rot. Bonds13

About 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfonylamino]ethyl (2R)-2-amino-3-methylpentanoate

2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfonylamino]ethyl (2R)-2-amino-3-methylpentanoate (PubChem CID 170178789) has the molecular formula C33H46F2N6O6S and a molecular weight of 692.83 g/mol. Its IUPAC name is 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfonylamino]ethyl (2R)-2-amino-3-methylpentanoate.

Molecular Properties

Compound Name2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfonylamino]ethyl (2R)-2-amino-3-methylpentanoate
PubChem CID170178789
Molecular FormulaC33H46F2N6O6S
Molecular Weight692.83 g/mol
Exact Mass692.32
IUPAC Name2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfonylamino]ethyl (2R)-2-amino-3-methylpentanoate
SMILESCCC(C)[C@@H](N)C(=O)OCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(OC)c(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C33H46F2N6O6S/c1-4-22(2)28(36)31(43)47-20-15-37-48(44,45)23-5-6-24(25(21-23)40-16-11-32(9-10-32)12-17-40)30(42)39-27-8-7-26(46-3)29(38-27)41-18-13-33(34,35)14-19-41/h5-8,21-22,28,37H,4,9-20,36H2,1-3H3,(H,38,39,42)/t22?,28-/m1/s1
InChIKeyCYPMCCOKFMMKDV-AALRHGRASA-N
XLogP4.15
TPSA156.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.83
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfonylamino]ethyl (2R)-2-amino-3-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfonylamino]ethyl (2R)-2-amino-3-methylpentanoate?
The IUPAC name of 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfonylamino]ethyl (2R)-2-amino-3-methylpentanoate (CID 170178789) is 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfonylamino]ethyl (2R)-2-amino-3-methylpentanoate.
What is the SMILES notation for 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfonylamino]ethyl (2R)-2-amino-3-methylpentanoate?
The canonical SMILES for 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfonylamino]ethyl (2R)-2-amino-3-methylpentanoate is CCC(C)[C@@H](N)C(=O)OCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(OC)c(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1.
What is the InChIKey of 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfonylamino]ethyl (2R)-2-amino-3-methylpentanoate?
The InChIKey is CYPMCCOKFMMKDV-AALRHGRASA-N. The full InChI is InChI=1S/C33H46F2N6O6S/c1-4-22(2)28(36)31(43)47-20-15-37-48(44,45)23-5-6-24(25(21-23)40-16-11-32(9-10-32)12-17-40)30(42)39-27-8-7-26(46-3)29(38-27)41-18-13-33(34,35)14-19-41/h5-8,21-22,28,37H,4,9-20,36H2,1-3H3,(H,38,39,42)/t22?,28-/m1/s1.
What are the key properties of 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfonylamino]ethyl (2R)-2-amino-3-methylpentanoate?
2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfonylamino]ethyl (2R)-2-amino-3-methylpentanoate has a molecular weight of 692.83 g/mol, XLogP of 4.15, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[6-(4,4-difluoropiperidin-1-yl)-5-methoxy-2-pyridinyl]carbamoyl]phenyl]sulfonylamino]ethyl (2R)-2-amino-3-methylpentanoate is sourced from PubChem (CID 170178789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).