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

C28H33N5O6 — CID 18517637

IUPAC3-(4-butoxyanilino)-N,2-dihydroxy-N'-[1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]butanediamide
SMILESCCCCOc1ccc(NC(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccn2)C(O)C(=O)NO)cc1
InChIInChI=1S/C28H33N5O6/c1-2-3-17-39-21-14-12-20(13-15-21)30-24(25(34)28(37)33-38)27(36)31-22(18-19-9-5-4-6-10-19)26(35)32-23-11-7-8-16-29-23/h4-16,22,24-25,30,34,38H,2-3,17-18H2,1H3,(H,31,36)(H,33,37)(H,29,32,35)
InChIKeyRBZGFYXACSAYAZ-UHFFFAOYSA-N
MW535.60 g/mol
LogP2.27
Rot. Bonds14

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

3-(4-butoxyanilino)-N,2-dihydroxy-N'-[1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]butanediamide (PubChem CID 18517637) has the molecular formula C28H33N5O6 and a molecular weight of 535.60 g/mol. Its IUPAC name is 3-(4-butoxyanilino)-N,2-dihydroxy-N'-[1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]butanediamide.

Molecular Properties

Compound Name3-(4-butoxyanilino)-N,2-dihydroxy-N'-[1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]butanediamide
PubChem CID18517637
Molecular FormulaC28H33N5O6
Molecular Weight535.60 g/mol
Exact Mass535.24
IUPAC Name3-(4-butoxyanilino)-N,2-dihydroxy-N'-[1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]butanediamide
SMILESCCCCOc1ccc(NC(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccn2)C(O)C(=O)NO)cc1
InChIInChI=1S/C28H33N5O6/c1-2-3-17-39-21-14-12-20(13-15-21)30-24(25(34)28(37)33-38)27(36)31-22(18-19-9-5-4-6-10-19)26(35)32-23-11-7-8-16-29-23/h4-16,22,24-25,30,34,38H,2-3,17-18H2,1H3,(H,31,36)(H,33,37)(H,29,32,35)
InChIKeyRBZGFYXACSAYAZ-UHFFFAOYSA-N
XLogP2.27
TPSA161.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.60
LogP ≤ 52.27
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-butoxyanilino)-N,2-dihydroxy-N'-[1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]butanediamide?
The IUPAC name of 3-(4-butoxyanilino)-N,2-dihydroxy-N'-[1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]butanediamide (CID 18517637) is 3-(4-butoxyanilino)-N,2-dihydroxy-N'-[1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]butanediamide.
What is the SMILES notation for 3-(4-butoxyanilino)-N,2-dihydroxy-N'-[1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]butanediamide?
The canonical SMILES for 3-(4-butoxyanilino)-N,2-dihydroxy-N'-[1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]butanediamide is CCCCOc1ccc(NC(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccn2)C(O)C(=O)NO)cc1.
What is the InChIKey of 3-(4-butoxyanilino)-N,2-dihydroxy-N'-[1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]butanediamide?
The InChIKey is RBZGFYXACSAYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O6/c1-2-3-17-39-21-14-12-20(13-15-21)30-24(25(34)28(37)33-38)27(36)31-22(18-19-9-5-4-6-10-19)26(35)32-23-11-7-8-16-29-23/h4-16,22,24-25,30,34,38H,2-3,17-18H2,1H3,(H,31,36)(H,33,37)(H,29,32,35).
What are the key properties of 3-(4-butoxyanilino)-N,2-dihydroxy-N'-[1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]butanediamide?
3-(4-butoxyanilino)-N,2-dihydroxy-N'-[1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]butanediamide has a molecular weight of 535.60 g/mol, XLogP of 2.27, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyanilino)-N,2-dihydroxy-N'-[1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]butanediamide is sourced from PubChem (CID 18517637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).