2-[5-(carboxymethyl)-3-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[1-[4-oxo-4-(2,2,2-trifluoroacetyl)oxybutanoyl]piperidin-4-yl]phenyl]-4H-1,2-oxazol-5-yl]acetic acid

C32H32F3N5O11 — CID 118292765

IUPAC2-[5-(carboxymethyl)-3-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[1-[4-oxo-4-(2,2,2-trifluoroacetyl)oxybutanoyl]piperidin-4-yl]phenyl]-4H-1,2-oxazol-5-yl]acetic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(C3CCN(C(=O)CCC(=O)OC(=O)C(F)(F)F)CC3)c(C3=NOC(CC(=O)O)(CC(=O)O)C3)c2)cc1
InChIInChI=1S/C32H32F3N5O11/c33-32(34,35)29(48)50-27(46)8-7-24(41)40-11-9-17(10-12-40)21-6-5-20(49-28(47)18-1-3-19(4-2-18)38-30(36)37)13-22(21)23-14-31(51-39-23,15-25(42)43)16-26(44)45/h1-6,13,17H,7-12,14-16H2,(H,42,43)(H,44,45)(H4,36,37,38)
InChIKeyRDRJZGCELWUDDK-UHFFFAOYSA-N
MW719.63 g/mol
LogP2.74
Rot. Bonds12

About 2-[5-(carboxymethyl)-3-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[1-[4-oxo-4-(2,2,2-trifluoroacetyl)oxybutanoyl]piperidin-4-yl]phenyl]-4H-1,2-oxazol-5-yl]acetic acid

2-[5-(carboxymethyl)-3-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[1-[4-oxo-4-(2,2,2-trifluoroacetyl)oxybutanoyl]piperidin-4-yl]phenyl]-4H-1,2-oxazol-5-yl]acetic acid (PubChem CID 118292765) has the molecular formula C32H32F3N5O11 and a molecular weight of 719.63 g/mol. Its IUPAC name is 2-[5-(carboxymethyl)-3-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[1-[4-oxo-4-(2,2,2-trifluoroacetyl)oxybutanoyl]piperidin-4-yl]phenyl]-4H-1,2-oxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(carboxymethyl)-3-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[1-[4-oxo-4-(2,2,2-trifluoroacetyl)oxybutanoyl]piperidin-4-yl]phenyl]-4H-1,2-oxazol-5-yl]acetic acid
PubChem CID118292765
Molecular FormulaC32H32F3N5O11
Molecular Weight719.63 g/mol
Exact Mass719.21
IUPAC Name2-[5-(carboxymethyl)-3-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[1-[4-oxo-4-(2,2,2-trifluoroacetyl)oxybutanoyl]piperidin-4-yl]phenyl]-4H-1,2-oxazol-5-yl]acetic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(C3CCN(C(=O)CCC(=O)OC(=O)C(F)(F)F)CC3)c(C3=NOC(CC(=O)O)(CC(=O)O)C3)c2)cc1
InChIInChI=1S/C32H32F3N5O11/c33-32(34,35)29(48)50-27(46)8-7-24(41)40-11-9-17(10-12-40)21-6-5-20(49-28(47)18-1-3-19(4-2-18)38-30(36)37)13-22(21)23-14-31(51-39-23,15-25(42)43)16-26(44)45/h1-6,13,17H,7-12,14-16H2,(H,42,43)(H,44,45)(H4,36,37,38)
InChIKeyRDRJZGCELWUDDK-UHFFFAOYSA-N
XLogP2.74
TPSA250.57 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.63
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(carboxymethyl)-3-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[1-[4-oxo-4-(2,2,2-trifluoroacetyl)oxybutanoyl]piperidin-4-yl]phenyl]-4H-1,2-oxazol-5-yl]acetic acid?
The IUPAC name of 2-[5-(carboxymethyl)-3-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[1-[4-oxo-4-(2,2,2-trifluoroacetyl)oxybutanoyl]piperidin-4-yl]phenyl]-4H-1,2-oxazol-5-yl]acetic acid (CID 118292765) is 2-[5-(carboxymethyl)-3-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[1-[4-oxo-4-(2,2,2-trifluoroacetyl)oxybutanoyl]piperidin-4-yl]phenyl]-4H-1,2-oxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[5-(carboxymethyl)-3-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[1-[4-oxo-4-(2,2,2-trifluoroacetyl)oxybutanoyl]piperidin-4-yl]phenyl]-4H-1,2-oxazol-5-yl]acetic acid?
The canonical SMILES for 2-[5-(carboxymethyl)-3-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[1-[4-oxo-4-(2,2,2-trifluoroacetyl)oxybutanoyl]piperidin-4-yl]phenyl]-4H-1,2-oxazol-5-yl]acetic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc(C3CCN(C(=O)CCC(=O)OC(=O)C(F)(F)F)CC3)c(C3=NOC(CC(=O)O)(CC(=O)O)C3)c2)cc1.
What is the InChIKey of 2-[5-(carboxymethyl)-3-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[1-[4-oxo-4-(2,2,2-trifluoroacetyl)oxybutanoyl]piperidin-4-yl]phenyl]-4H-1,2-oxazol-5-yl]acetic acid?
The InChIKey is RDRJZGCELWUDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O11/c33-32(34,35)29(48)50-27(46)8-7-24(41)40-11-9-17(10-12-40)21-6-5-20(49-28(47)18-1-3-19(4-2-18)38-30(36)37)13-22(21)23-14-31(51-39-23,15-25(42)43)16-26(44)45/h1-6,13,17H,7-12,14-16H2,(H,42,43)(H,44,45)(H4,36,37,38).
What are the key properties of 2-[5-(carboxymethyl)-3-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[1-[4-oxo-4-(2,2,2-trifluoroacetyl)oxybutanoyl]piperidin-4-yl]phenyl]-4H-1,2-oxazol-5-yl]acetic acid?
2-[5-(carboxymethyl)-3-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[1-[4-oxo-4-(2,2,2-trifluoroacetyl)oxybutanoyl]piperidin-4-yl]phenyl]-4H-1,2-oxazol-5-yl]acetic acid has a molecular weight of 719.63 g/mol, XLogP of 2.74, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(carboxymethyl)-3-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[1-[4-oxo-4-(2,2,2-trifluoroacetyl)oxybutanoyl]piperidin-4-yl]phenyl]-4H-1,2-oxazol-5-yl]acetic acid is sourced from PubChem (CID 118292765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).