methyl (2R)-5-[[amino-[(2,2,5,8-tetramethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylmethyl]pentanoate

C33H38F3N3O8S2 — CID 123767102

IUPACmethyl (2R)-5-[[amino-[(2,2,5,8-tetramethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylmethyl]pentanoate
SMILESCOC(=O)C(CCC/N=C(\N)NS(=O)(=O)c1cc(C)c2c(c1C)CCC(C)(C)O2)CS(=O)(=O)c1cc(F)c(Oc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C33H38F3N3O8S2/c1-19-15-28(20(2)25-12-13-33(3,4)47-29(19)25)49(43,44)39-32(37)38-14-6-7-21(31(40)45-5)18-48(41,42)24-16-26(35)30(27(36)17-24)46-23-10-8-22(34)9-11-23/h8-11,15-17,21H,6-7,12-14,18H2,1-5H3,(H3,37,38,39)
InChIKeyIUXBWXGRJGFQLD-UHFFFAOYSA-N
MW725.81 g/mol
LogP5.25
Rot. Bonds12

About methyl (2R)-5-[[amino-[(2,2,5,8-tetramethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylmethyl]pentanoate

methyl (2R)-5-[[amino-[(2,2,5,8-tetramethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylmethyl]pentanoate (PubChem CID 123767102) has the molecular formula C33H38F3N3O8S2 and a molecular weight of 725.81 g/mol. Its IUPAC name is methyl (2R)-5-[[amino-[(2,2,5,8-tetramethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylmethyl]pentanoate.

Molecular Properties

Compound Namemethyl (2R)-5-[[amino-[(2,2,5,8-tetramethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylmethyl]pentanoate
PubChem CID123767102
Molecular FormulaC33H38F3N3O8S2
Molecular Weight725.81 g/mol
Exact Mass725.21
IUPAC Namemethyl (2R)-5-[[amino-[(2,2,5,8-tetramethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylmethyl]pentanoate
SMILESCOC(=O)C(CCC/N=C(\N)NS(=O)(=O)c1cc(C)c2c(c1C)CCC(C)(C)O2)CS(=O)(=O)c1cc(F)c(Oc2ccc(F)cc2)c(F)c1
InChIInChI=1S/C33H38F3N3O8S2/c1-19-15-28(20(2)25-12-13-33(3,4)47-29(19)25)49(43,44)39-32(37)38-14-6-7-21(31(40)45-5)18-48(41,42)24-16-26(35)30(27(36)17-24)46-23-10-8-22(34)9-11-23/h8-11,15-17,21H,6-7,12-14,18H2,1-5H3,(H3,37,38,39)
InChIKeyIUXBWXGRJGFQLD-UHFFFAOYSA-N
XLogP5.25
TPSA163.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.81
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl (2R)-5-[[amino-[(2,2,5,8-tetramethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylmethyl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-5-[[amino-[(2,2,5,8-tetramethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylmethyl]pentanoate?
The IUPAC name of methyl (2R)-5-[[amino-[(2,2,5,8-tetramethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylmethyl]pentanoate (CID 123767102) is methyl (2R)-5-[[amino-[(2,2,5,8-tetramethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylmethyl]pentanoate.
What is the SMILES notation for methyl (2R)-5-[[amino-[(2,2,5,8-tetramethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylmethyl]pentanoate?
The canonical SMILES for methyl (2R)-5-[[amino-[(2,2,5,8-tetramethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylmethyl]pentanoate is COC(=O)C(CCC/N=C(\N)NS(=O)(=O)c1cc(C)c2c(c1C)CCC(C)(C)O2)CS(=O)(=O)c1cc(F)c(Oc2ccc(F)cc2)c(F)c1.
What is the InChIKey of methyl (2R)-5-[[amino-[(2,2,5,8-tetramethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylmethyl]pentanoate?
The InChIKey is IUXBWXGRJGFQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N3O8S2/c1-19-15-28(20(2)25-12-13-33(3,4)47-29(19)25)49(43,44)39-32(37)38-14-6-7-21(31(40)45-5)18-48(41,42)24-16-26(35)30(27(36)17-24)46-23-10-8-22(34)9-11-23/h8-11,15-17,21H,6-7,12-14,18H2,1-5H3,(H3,37,38,39).
What are the key properties of methyl (2R)-5-[[amino-[(2,2,5,8-tetramethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylmethyl]pentanoate?
methyl (2R)-5-[[amino-[(2,2,5,8-tetramethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylmethyl]pentanoate has a molecular weight of 725.81 g/mol, XLogP of 5.25, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-5-[[amino-[(2,2,5,8-tetramethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-2-[[3,5-difluoro-4-(4-fluorophenoxy)phenyl]sulfonylmethyl]pentanoate is sourced from PubChem (CID 123767102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).