(2R)-1-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]pyrrolidine-2-carboxylic acid

C22H24N4O5 — CID 90291269

IUPAC(2R)-1-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)N3CCC[C@@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C22H24N4O5/c23-22(24)25-16-8-6-15(7-9-16)21(30)31-17-10-3-14(4-11-17)5-12-19(27)26-13-1-2-18(26)20(28)29/h3-4,6-11,18H,1-2,5,12-13H2,(H,28,29)(H4,23,24,25)/t18-/m1/s1
InChIKeyMHMUPROGYCZMHS-GOSISDBHSA-N
MW424.46 g/mol
LogP1.82
Rot. Bonds7

About (2R)-1-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 90291269) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is (2R)-1-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID90291269
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name(2R)-1-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]pyrrolidine-2-carboxylic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)N3CCC[C@@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C22H24N4O5/c23-22(24)25-16-8-6-15(7-9-16)21(30)31-17-10-3-14(4-11-17)5-12-19(27)26-13-1-2-18(26)20(28)29/h3-4,6-11,18H,1-2,5,12-13H2,(H,28,29)(H4,23,24,25)/t18-/m1/s1
InChIKeyMHMUPROGYCZMHS-GOSISDBHSA-N
XLogP1.82
TPSA148.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

(2S)-1-[3-(4-ethylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 61136304
[4-[3-(2-morpholin-4-yl-2-oxoethoxy)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 10602745
ethyl (2S)-1-[(E)-3-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenyl]prop-2-enoyl]pyrrolidine-2-carboxylate
CID 12050601
[4-[2-(2-carbamoyl-5-oxopyrrolidin-1-yl)ethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 175512257
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
1-[3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 119355979
1-[3-(4-fluorophenyl)propanoyl]piperidine-2-carboxylic acid
CID 43241961
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
(2S)-1-[3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365191
1-(3-pyridin-4-ylpropanoyl)piperidine-2-carboxylic acid
CID 110835597
[4-[2-(2-morpholin-4-yl-2-oxoethoxy)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20555120
(2R)-1-[2-(4-ethylphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78922418

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]pyrrolidine-2-carboxylic acid (CID 90291269) is (2R)-1-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]pyrrolidine-2-carboxylic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc(CCC(=O)N3CCC[C@@H]3C(=O)O)cc2)cc1.
What is the InChIKey of (2R)-1-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MHMUPROGYCZMHS-GOSISDBHSA-N. The full InChI is InChI=1S/C22H24N4O5/c23-22(24)25-16-8-6-15(7-9-16)21(30)31-17-10-3-14(4-11-17)5-12-19(27)26-13-1-2-18(26)20(28)29/h3-4,6-11,18H,1-2,5,12-13H2,(H,28,29)(H4,23,24,25)/t18-/m1/s1.
What are the key properties of (2R)-1-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 424.46 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90291269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).