3-[4-[3-[2-[2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide

C28H40N4O8 — CID 123642364

IUPAC3-[4-[3-[2-[2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide
SMILESCC(=O)CCNC(=O)CCc1ccc(NC(=O)CCOCCOCCNC(=O)CCn2c(O)cc(C)c2O)cc1
InChIInChI=1S/C28H40N4O8/c1-20-19-27(37)32(28(20)38)14-10-25(35)30-13-16-40-18-17-39-15-11-26(36)31-23-6-3-22(4-7-23)5-8-24(34)29-12-9-21(2)33/h3-4,6-7,19,37-38H,5,8-18H2,1-2H3,(H,29,34)(H,30,35)(H,31,36)
InChIKeyKYBLNTUKKZRHPB-UHFFFAOYSA-N
MW560.65 g/mol
LogP1.80
Rot. Bonds19

About 3-[4-[3-[2-[2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide

3-[4-[3-[2-[2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide (PubChem CID 123642364) has the molecular formula C28H40N4O8 and a molecular weight of 560.65 g/mol. Its IUPAC name is 3-[4-[3-[2-[2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide.

Molecular Properties

Compound Name3-[4-[3-[2-[2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide
PubChem CID123642364
Molecular FormulaC28H40N4O8
Molecular Weight560.65 g/mol
Exact Mass560.28
IUPAC Name3-[4-[3-[2-[2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide
SMILESCC(=O)CCNC(=O)CCc1ccc(NC(=O)CCOCCOCCNC(=O)CCn2c(O)cc(C)c2O)cc1
InChIInChI=1S/C28H40N4O8/c1-20-19-27(37)32(28(20)38)14-10-25(35)30-13-16-40-18-17-39-15-11-26(36)31-23-6-3-22(4-7-23)5-8-24(34)29-12-9-21(2)33/h3-4,6-7,19,37-38H,5,8-18H2,1-2H3,(H,29,34)(H,30,35)(H,31,36)
InChIKeyKYBLNTUKKZRHPB-UHFFFAOYSA-N
XLogP1.80
TPSA168.22 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.65
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[2-[2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide?
The IUPAC name of 3-[4-[3-[2-[2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide (CID 123642364) is 3-[4-[3-[2-[2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide.
What is the SMILES notation for 3-[4-[3-[2-[2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide?
The canonical SMILES for 3-[4-[3-[2-[2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide is CC(=O)CCNC(=O)CCc1ccc(NC(=O)CCOCCOCCNC(=O)CCn2c(O)cc(C)c2O)cc1.
What is the InChIKey of 3-[4-[3-[2-[2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide?
The InChIKey is KYBLNTUKKZRHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O8/c1-20-19-27(37)32(28(20)38)14-10-25(35)30-13-16-40-18-17-39-15-11-26(36)31-23-6-3-22(4-7-23)5-8-24(34)29-12-9-21(2)33/h3-4,6-7,19,37-38H,5,8-18H2,1-2H3,(H,29,34)(H,30,35)(H,31,36).
What are the key properties of 3-[4-[3-[2-[2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide?
3-[4-[3-[2-[2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide has a molecular weight of 560.65 g/mol, XLogP of 1.80, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[2-[2-[3-(2,5-dihydroxy-3-methylpyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]phenyl]-N-(3-oxobutyl)propanamide is sourced from PubChem (CID 123642364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).