3-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione

C23H23N3O5 — CID 10112905

IUPAC3-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
SMILESCC[C@@H](Nc1c(Nc2cccc(C(=O)N3CC(O)C3)c2O)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C23H23N3O5/c1-2-16(13-7-4-3-5-8-13)24-18-19(22(30)21(18)29)25-17-10-6-9-15(20(17)28)23(31)26-11-14(27)12-26/h3-10,14,16,24-25,27-28H,2,11-12H2,1H3/t16-/m1/s1
InChIKeySWMVTCABDHCRCW-MRXNPFEDSA-N
MW421.45 g/mol
LogP2.11
Rot. Bonds7

About 3-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione

3-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 10112905) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID10112905
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name3-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
SMILESCC[C@@H](Nc1c(Nc2cccc(C(=O)N3CC(O)C3)c2O)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C23H23N3O5/c1-2-16(13-7-4-3-5-8-13)24-18-19(22(30)21(18)29)25-17-10-6-9-15(20(17)28)23(31)26-11-14(27)12-26/h3-10,14,16,24-25,27-28H,2,11-12H2,1H3/t16-/m1/s1
InChIKeySWMVTCABDHCRCW-MRXNPFEDSA-N
XLogP2.11
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione (CID 10112905) is 3-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione is CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CC(O)C3)c2O)c(=O)c1=O)c1ccccc1.
What is the InChIKey of 3-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is SWMVTCABDHCRCW-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-2-16(13-7-4-3-5-8-13)24-18-19(22(30)21(18)29)25-17-10-6-9-15(20(17)28)23(31)26-11-14(27)12-26/h3-10,14,16,24-25,27-28H,2,11-12H2,1H3/t16-/m1/s1.
What are the key properties of 3-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
3-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 421.45 g/mol, XLogP of 2.11, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10112905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).