2-[4-[2-acetamido-3-oxo-3-[[(6R)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-thiazepan-6-yl]amino]prop-1-enyl]phenoxy]carbonylpropanedioic acid

C28H26F3N3O10S — CID 70284683

IUPAC2-[4-[2-acetamido-3-oxo-3-[[(6R)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-thiazepan-6-yl]amino]prop-1-enyl]phenoxy]carbonylpropanedioic acid
SMILESCC(=O)NC(=Cc1ccc(OC(=O)C(C(=O)O)C(=O)O)cc1)C(=O)N[C@H]1CSCCN(Cc2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C28H26F3N3O10S/c1-15(35)32-20(12-16-2-6-18(7-3-16)43-27(42)22(25(38)39)26(40)41)23(36)33-21-14-45-11-10-34(24(21)37)13-17-4-8-19(9-5-17)44-28(29,30)31/h2-9,12,21-22H,10-11,13-14H2,1H3,(H,32,35)(H,33,36)(H,38,39)(H,40,41)/t21-/m0/s1
InChIKeySKFZGOJYVSTEBE-NRFANRHFSA-N
MW653.59 g/mol
LogP2.01
Rot. Bonds11

About 2-[4-[2-acetamido-3-oxo-3-[[(6R)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-thiazepan-6-yl]amino]prop-1-enyl]phenoxy]carbonylpropanedioic acid

2-[4-[2-acetamido-3-oxo-3-[[(6R)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-thiazepan-6-yl]amino]prop-1-enyl]phenoxy]carbonylpropanedioic acid (PubChem CID 70284683) has the molecular formula C28H26F3N3O10S and a molecular weight of 653.59 g/mol. Its IUPAC name is 2-[4-[2-acetamido-3-oxo-3-[[(6R)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-thiazepan-6-yl]amino]prop-1-enyl]phenoxy]carbonylpropanedioic acid.

Molecular Properties

Compound Name2-[4-[2-acetamido-3-oxo-3-[[(6R)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-thiazepan-6-yl]amino]prop-1-enyl]phenoxy]carbonylpropanedioic acid
PubChem CID70284683
Molecular FormulaC28H26F3N3O10S
Molecular Weight653.59 g/mol
Exact Mass653.13
IUPAC Name2-[4-[2-acetamido-3-oxo-3-[[(6R)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-thiazepan-6-yl]amino]prop-1-enyl]phenoxy]carbonylpropanedioic acid
SMILESCC(=O)NC(=Cc1ccc(OC(=O)C(C(=O)O)C(=O)O)cc1)C(=O)N[C@H]1CSCCN(Cc2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C28H26F3N3O10S/c1-15(35)32-20(12-16-2-6-18(7-3-16)43-27(42)22(25(38)39)26(40)41)23(36)33-21-14-45-11-10-34(24(21)37)13-17-4-8-19(9-5-17)44-28(29,30)31/h2-9,12,21-22H,10-11,13-14H2,1H3,(H,32,35)(H,33,36)(H,38,39)(H,40,41)/t21-/m0/s1
InChIKeySKFZGOJYVSTEBE-NRFANRHFSA-N
XLogP2.01
TPSA188.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.59
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-acetamido-3-oxo-3-[[(6R)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-thiazepan-6-yl]amino]prop-1-enyl]phenoxy]carbonylpropanedioic acid?
The IUPAC name of 2-[4-[2-acetamido-3-oxo-3-[[(6R)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-thiazepan-6-yl]amino]prop-1-enyl]phenoxy]carbonylpropanedioic acid (CID 70284683) is 2-[4-[2-acetamido-3-oxo-3-[[(6R)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-thiazepan-6-yl]amino]prop-1-enyl]phenoxy]carbonylpropanedioic acid.
What is the SMILES notation for 2-[4-[2-acetamido-3-oxo-3-[[(6R)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-thiazepan-6-yl]amino]prop-1-enyl]phenoxy]carbonylpropanedioic acid?
The canonical SMILES for 2-[4-[2-acetamido-3-oxo-3-[[(6R)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-thiazepan-6-yl]amino]prop-1-enyl]phenoxy]carbonylpropanedioic acid is CC(=O)NC(=Cc1ccc(OC(=O)C(C(=O)O)C(=O)O)cc1)C(=O)N[C@H]1CSCCN(Cc2ccc(OC(F)(F)F)cc2)C1=O.
What is the InChIKey of 2-[4-[2-acetamido-3-oxo-3-[[(6R)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-thiazepan-6-yl]amino]prop-1-enyl]phenoxy]carbonylpropanedioic acid?
The InChIKey is SKFZGOJYVSTEBE-NRFANRHFSA-N. The full InChI is InChI=1S/C28H26F3N3O10S/c1-15(35)32-20(12-16-2-6-18(7-3-16)43-27(42)22(25(38)39)26(40)41)23(36)33-21-14-45-11-10-34(24(21)37)13-17-4-8-19(9-5-17)44-28(29,30)31/h2-9,12,21-22H,10-11,13-14H2,1H3,(H,32,35)(H,33,36)(H,38,39)(H,40,41)/t21-/m0/s1.
What are the key properties of 2-[4-[2-acetamido-3-oxo-3-[[(6R)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-thiazepan-6-yl]amino]prop-1-enyl]phenoxy]carbonylpropanedioic acid?
2-[4-[2-acetamido-3-oxo-3-[[(6R)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-thiazepan-6-yl]amino]prop-1-enyl]phenoxy]carbonylpropanedioic acid has a molecular weight of 653.59 g/mol, XLogP of 2.01, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-acetamido-3-oxo-3-[[(6R)-5-oxo-4-[[4-(trifluoromethoxy)phenyl]methyl]-1,4-thiazepan-6-yl]amino]prop-1-enyl]phenoxy]carbonylpropanedioic acid is sourced from PubChem (CID 70284683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).