3-(4-hexoxyanilino)-N,2-dihydroxy-N'-[1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]butanediamide

C30H37N5O6 — CID 18517631

IUPAC3-(4-hexoxyanilino)-N,2-dihydroxy-N'-[1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]butanediamide
SMILESCCCCCCOc1ccc(NC(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccn2)C(O)C(=O)NO)cc1
InChIInChI=1S/C30H37N5O6/c1-2-3-4-10-19-41-23-16-14-22(15-17-23)32-26(27(36)30(39)35-40)29(38)33-24(20-21-11-6-5-7-12-21)28(37)34-25-13-8-9-18-31-25/h5-9,11-18,24,26-27,32,36,40H,2-4,10,19-20H2,1H3,(H,33,38)(H,35,39)(H,31,34,37)
InChIKeyOXIZYQORNGWXOH-UHFFFAOYSA-N
MW563.66 g/mol
LogP3.05
Rot. Bonds16

About 3-(4-hexoxyanilino)-N,2-dihydroxy-N'-[1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]butanediamide

3-(4-hexoxyanilino)-N,2-dihydroxy-N'-[1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]butanediamide (PubChem CID 18517631) has the molecular formula C30H37N5O6 and a molecular weight of 563.66 g/mol. Its IUPAC name is 3-(4-hexoxyanilino)-N,2-dihydroxy-N'-[1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]butanediamide.

Molecular Properties

Compound Name3-(4-hexoxyanilino)-N,2-dihydroxy-N'-[1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]butanediamide
PubChem CID18517631
Molecular FormulaC30H37N5O6
Molecular Weight563.66 g/mol
Exact Mass563.27
IUPAC Name3-(4-hexoxyanilino)-N,2-dihydroxy-N'-[1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]butanediamide
SMILESCCCCCCOc1ccc(NC(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccn2)C(O)C(=O)NO)cc1
InChIInChI=1S/C30H37N5O6/c1-2-3-4-10-19-41-23-16-14-22(15-17-23)32-26(27(36)30(39)35-40)29(38)33-24(20-21-11-6-5-7-12-21)28(37)34-25-13-8-9-18-31-25/h5-9,11-18,24,26-27,32,36,40H,2-4,10,19-20H2,1H3,(H,33,38)(H,35,39)(H,31,34,37)
InChIKeyOXIZYQORNGWXOH-UHFFFAOYSA-N
XLogP3.05
TPSA161.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.66
LogP ≤ 53.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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 3-(4-hexoxyanilino)-N,2-dihydroxy-N'-[1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]butanediamide?
The IUPAC name of 3-(4-hexoxyanilino)-N,2-dihydroxy-N'-[1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]butanediamide (CID 18517631) is 3-(4-hexoxyanilino)-N,2-dihydroxy-N'-[1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]butanediamide.
What is the SMILES notation for 3-(4-hexoxyanilino)-N,2-dihydroxy-N'-[1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]butanediamide?
The canonical SMILES for 3-(4-hexoxyanilino)-N,2-dihydroxy-N'-[1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]butanediamide is CCCCCCOc1ccc(NC(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccn2)C(O)C(=O)NO)cc1.
What is the InChIKey of 3-(4-hexoxyanilino)-N,2-dihydroxy-N'-[1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]butanediamide?
The InChIKey is OXIZYQORNGWXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O6/c1-2-3-4-10-19-41-23-16-14-22(15-17-23)32-26(27(36)30(39)35-40)29(38)33-24(20-21-11-6-5-7-12-21)28(37)34-25-13-8-9-18-31-25/h5-9,11-18,24,26-27,32,36,40H,2-4,10,19-20H2,1H3,(H,33,38)(H,35,39)(H,31,34,37).
What are the key properties of 3-(4-hexoxyanilino)-N,2-dihydroxy-N'-[1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]butanediamide?
3-(4-hexoxyanilino)-N,2-dihydroxy-N'-[1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]butanediamide has a molecular weight of 563.66 g/mol, XLogP of 3.05, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hexoxyanilino)-N,2-dihydroxy-N'-[1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]butanediamide is sourced from PubChem (CID 18517631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).