4-[2-[4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-propan-2-ylamino]methyl]phenyl]ethynyl]benzamide

C23H27N3O4 — CID 140558790

IUPAC4-[2-[4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-propan-2-ylamino]methyl]phenyl]ethynyl]benzamide
SMILESCC(C)N(Cc1ccc(C#Cc2ccc(C(N)=O)cc2)cc1)[C@H](C(=O)NO)[C@@H](C)O
InChIInChI=1S/C23H27N3O4/c1-15(2)26(21(16(3)27)23(29)25-30)14-19-8-6-17(7-9-19)4-5-18-10-12-20(13-11-18)22(24)28/h6-13,15-16,21,27,30H,14H2,1-3H3,(H2,24,28)(H,25,29)/t16-,21+/m1/s1
InChIKeyUCBLXPUNCLYIEB-IERDGZPVSA-N
MW409.49 g/mol
LogP1.65
Rot. Bonds7

About 4-[2-[4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-propan-2-ylamino]methyl]phenyl]ethynyl]benzamide

4-[2-[4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-propan-2-ylamino]methyl]phenyl]ethynyl]benzamide (PubChem CID 140558790) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 4-[2-[4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-propan-2-ylamino]methyl]phenyl]ethynyl]benzamide.

Molecular Properties

Compound Name4-[2-[4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-propan-2-ylamino]methyl]phenyl]ethynyl]benzamide
PubChem CID140558790
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name4-[2-[4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-propan-2-ylamino]methyl]phenyl]ethynyl]benzamide
SMILESCC(C)N(Cc1ccc(C#Cc2ccc(C(N)=O)cc2)cc1)[C@H](C(=O)NO)[C@@H](C)O
InChIInChI=1S/C23H27N3O4/c1-15(2)26(21(16(3)27)23(29)25-30)14-19-8-6-17(7-9-19)4-5-18-10-12-20(13-11-18)22(24)28/h6-13,15-16,21,27,30H,14H2,1-3H3,(H2,24,28)(H,25,29)/t16-,21+/m1/s1
InChIKeyUCBLXPUNCLYIEB-IERDGZPVSA-N
XLogP1.65
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-propan-2-ylamino]methyl]phenyl]ethynyl]benzamide?
The IUPAC name of 4-[2-[4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-propan-2-ylamino]methyl]phenyl]ethynyl]benzamide (CID 140558790) is 4-[2-[4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-propan-2-ylamino]methyl]phenyl]ethynyl]benzamide.
What is the SMILES notation for 4-[2-[4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-propan-2-ylamino]methyl]phenyl]ethynyl]benzamide?
The canonical SMILES for 4-[2-[4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-propan-2-ylamino]methyl]phenyl]ethynyl]benzamide is CC(C)N(Cc1ccc(C#Cc2ccc(C(N)=O)cc2)cc1)[C@H](C(=O)NO)[C@@H](C)O.
What is the InChIKey of 4-[2-[4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-propan-2-ylamino]methyl]phenyl]ethynyl]benzamide?
The InChIKey is UCBLXPUNCLYIEB-IERDGZPVSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-15(2)26(21(16(3)27)23(29)25-30)14-19-8-6-17(7-9-19)4-5-18-10-12-20(13-11-18)22(24)28/h6-13,15-16,21,27,30H,14H2,1-3H3,(H2,24,28)(H,25,29)/t16-,21+/m1/s1.
What are the key properties of 4-[2-[4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-propan-2-ylamino]methyl]phenyl]ethynyl]benzamide?
4-[2-[4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-propan-2-ylamino]methyl]phenyl]ethynyl]benzamide has a molecular weight of 409.49 g/mol, XLogP of 1.65, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-propan-2-ylamino]methyl]phenyl]ethynyl]benzamide is sourced from PubChem (CID 140558790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).