(Z)-but-2-enedioic acid;6-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]butan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one

C27H29F3N4O9 — CID 25066852

IUPAC(Z)-but-2-enedioic acid;6-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]butan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)(CCn1c(=O)[nH]c2cc(C(F)(F)F)ccc21)NC[C@H](O)c1cc(O)cc2c1OCC(=O)N2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H25F3N4O5.C4H4O4/c1-22(2,5-6-30-17-4-3-12(23(24,25)26)7-15(17)29-21(30)34)27-10-18(32)14-8-13(31)9-16-20(14)35-11-19(33)28-16;5-3(6)1-2-4(7)8/h3-4,7-9,18,27,31-32H,5-6,10-11H2,1-2H3,(H,28,33)(H,29,34);1-2H,(H,5,6)(H,7,8)/b;2-1-/t18-;/m0./s1
InChIKeyBQDINRIJDDRBCQ-HBUOZDOVSA-N
MW610.54 g/mol
LogP2.59
Rot. Bonds9

About (Z)-but-2-enedioic acid;6-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]butan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one

(Z)-but-2-enedioic acid;6-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]butan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 25066852) has the molecular formula C27H29F3N4O9 and a molecular weight of 610.54 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;6-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]butan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;6-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]butan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID25066852
Molecular FormulaC27H29F3N4O9
Molecular Weight610.54 g/mol
Exact Mass610.19
IUPAC Name(Z)-but-2-enedioic acid;6-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]butan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)(CCn1c(=O)[nH]c2cc(C(F)(F)F)ccc21)NC[C@H](O)c1cc(O)cc2c1OCC(=O)N2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H25F3N4O5.C4H4O4/c1-22(2,5-6-30-17-4-3-12(23(24,25)26)7-15(17)29-21(30)34)27-10-18(32)14-8-13(31)9-16-20(14)35-11-19(33)28-16;5-3(6)1-2-4(7)8/h3-4,7-9,18,27,31-32H,5-6,10-11H2,1-2H3,(H,28,33)(H,29,34);1-2H,(H,5,6)(H,7,8)/b;2-1-/t18-;/m0./s1
InChIKeyBQDINRIJDDRBCQ-HBUOZDOVSA-N
XLogP2.59
TPSA203.21 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.54
LogP ≤ 52.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-but-2-enedioic acid;6-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]butan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;6-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]butan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of (Z)-but-2-enedioic acid;6-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]butan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one (CID 25066852) is (Z)-but-2-enedioic acid;6-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]butan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (Z)-but-2-enedioic acid;6-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]butan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (Z)-but-2-enedioic acid;6-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]butan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one is CC(C)(CCn1c(=O)[nH]c2cc(C(F)(F)F)ccc21)NC[C@H](O)c1cc(O)cc2c1OCC(=O)N2.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;6-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]butan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is BQDINRIJDDRBCQ-HBUOZDOVSA-N. The full InChI is InChI=1S/C23H25F3N4O5.C4H4O4/c1-22(2,5-6-30-17-4-3-12(23(24,25)26)7-15(17)29-21(30)34)27-10-18(32)14-8-13(31)9-16-20(14)35-11-19(33)28-16;5-3(6)1-2-4(7)8/h3-4,7-9,18,27,31-32H,5-6,10-11H2,1-2H3,(H,28,33)(H,29,34);1-2H,(H,5,6)(H,7,8)/b;2-1-/t18-;/m0./s1.
What are the key properties of (Z)-but-2-enedioic acid;6-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]butan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
(Z)-but-2-enedioic acid;6-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]butan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 610.54 g/mol, XLogP of 2.59, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;6-hydroxy-8-[(1R)-1-hydroxy-2-[[2-methyl-4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]butan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 25066852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).