2-amino-2-[1-amino-3-(benzylamino)-1-(4-methanehydrazonoylphenyl)-3-oxopropyl]-3,6-dioxohexanoic acid

C23H27N5O5 — CID 173329434

IUPAC2-amino-2-[1-amino-3-(benzylamino)-1-(4-methanehydrazonoylphenyl)-3-oxopropyl]-3,6-dioxohexanoic acid
SMILESNN=Cc1ccc(C(N)(CC(=O)NCc2ccccc2)C(N)(C(=O)O)C(=O)CCC=O)cc1
InChIInChI=1S/C23H27N5O5/c24-22(18-10-8-17(9-11-18)15-28-26,23(25,21(32)33)19(30)7-4-12-29)13-20(31)27-14-16-5-2-1-3-6-16/h1-3,5-6,8-12,15H,4,7,13-14,24-26H2,(H,27,31)(H,32,33)
InChIKeyHJMOAWGYCIJPBX-UHFFFAOYSA-N
MW453.50 g/mol
LogP0.17
Rot. Bonds12

About 2-amino-2-[1-amino-3-(benzylamino)-1-(4-methanehydrazonoylphenyl)-3-oxopropyl]-3,6-dioxohexanoic acid

2-amino-2-[1-amino-3-(benzylamino)-1-(4-methanehydrazonoylphenyl)-3-oxopropyl]-3,6-dioxohexanoic acid (PubChem CID 173329434) has the molecular formula C23H27N5O5 and a molecular weight of 453.50 g/mol. Its IUPAC name is 2-amino-2-[1-amino-3-(benzylamino)-1-(4-methanehydrazonoylphenyl)-3-oxopropyl]-3,6-dioxohexanoic acid.

Molecular Properties

Compound Name2-amino-2-[1-amino-3-(benzylamino)-1-(4-methanehydrazonoylphenyl)-3-oxopropyl]-3,6-dioxohexanoic acid
PubChem CID173329434
Molecular FormulaC23H27N5O5
Molecular Weight453.50 g/mol
Exact Mass453.20
IUPAC Name2-amino-2-[1-amino-3-(benzylamino)-1-(4-methanehydrazonoylphenyl)-3-oxopropyl]-3,6-dioxohexanoic acid
SMILESNN=Cc1ccc(C(N)(CC(=O)NCc2ccccc2)C(N)(C(=O)O)C(=O)CCC=O)cc1
InChIInChI=1S/C23H27N5O5/c24-22(18-10-8-17(9-11-18)15-28-26,23(25,21(32)33)19(30)7-4-12-29)13-20(31)27-14-16-5-2-1-3-6-16/h1-3,5-6,8-12,15H,4,7,13-14,24-26H2,(H,27,31)(H,32,33)
InChIKeyHJMOAWGYCIJPBX-UHFFFAOYSA-N
XLogP0.17
TPSA190.96 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 50.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[1-amino-3-(benzylamino)-1-(4-methanehydrazonoylphenyl)-3-oxopropyl]-3,6-dioxohexanoic acid?
The IUPAC name of 2-amino-2-[1-amino-3-(benzylamino)-1-(4-methanehydrazonoylphenyl)-3-oxopropyl]-3,6-dioxohexanoic acid (CID 173329434) is 2-amino-2-[1-amino-3-(benzylamino)-1-(4-methanehydrazonoylphenyl)-3-oxopropyl]-3,6-dioxohexanoic acid.
What is the SMILES notation for 2-amino-2-[1-amino-3-(benzylamino)-1-(4-methanehydrazonoylphenyl)-3-oxopropyl]-3,6-dioxohexanoic acid?
The canonical SMILES for 2-amino-2-[1-amino-3-(benzylamino)-1-(4-methanehydrazonoylphenyl)-3-oxopropyl]-3,6-dioxohexanoic acid is NN=Cc1ccc(C(N)(CC(=O)NCc2ccccc2)C(N)(C(=O)O)C(=O)CCC=O)cc1.
What is the InChIKey of 2-amino-2-[1-amino-3-(benzylamino)-1-(4-methanehydrazonoylphenyl)-3-oxopropyl]-3,6-dioxohexanoic acid?
The InChIKey is HJMOAWGYCIJPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5/c24-22(18-10-8-17(9-11-18)15-28-26,23(25,21(32)33)19(30)7-4-12-29)13-20(31)27-14-16-5-2-1-3-6-16/h1-3,5-6,8-12,15H,4,7,13-14,24-26H2,(H,27,31)(H,32,33).
What are the key properties of 2-amino-2-[1-amino-3-(benzylamino)-1-(4-methanehydrazonoylphenyl)-3-oxopropyl]-3,6-dioxohexanoic acid?
2-amino-2-[1-amino-3-(benzylamino)-1-(4-methanehydrazonoylphenyl)-3-oxopropyl]-3,6-dioxohexanoic acid has a molecular weight of 453.50 g/mol, XLogP of 0.17, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[1-amino-3-(benzylamino)-1-(4-methanehydrazonoylphenyl)-3-oxopropyl]-3,6-dioxohexanoic acid is sourced from PubChem (CID 173329434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).