ethane;4-[2-methoxy-5-[[2-[4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid

C28H34N4O6 — CID 159320294

IUPACethane;4-[2-methoxy-5-[[2-[4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
SMILESCC.COc1ccc(NC(=O)Cc2ccc(NC(=O)Nc3ncccc3C)cc2)cc1OCCCC(=O)O
InChIInChI=1S/C26H28N4O6.C2H6/c1-17-5-3-13-27-25(17)30-26(34)29-19-9-7-18(8-10-19)15-23(31)28-20-11-12-21(35-2)22(16-20)36-14-4-6-24(32)33;1-2/h3,5,7-13,16H,4,6,14-15H2,1-2H3,(H,28,31)(H,32,33)(H2,27,29,30,34);1-2H3
InChIKeyLDRDWPBHMLBOHT-UHFFFAOYSA-N
MW522.60 g/mol
LogP5.49
Rot. Bonds11

About ethane;4-[2-methoxy-5-[[2-[4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid

ethane;4-[2-methoxy-5-[[2-[4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid (PubChem CID 159320294) has the molecular formula C28H34N4O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is ethane;4-[2-methoxy-5-[[2-[4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid.

Molecular Properties

Compound Nameethane;4-[2-methoxy-5-[[2-[4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
PubChem CID159320294
Molecular FormulaC28H34N4O6
Molecular Weight522.60 g/mol
Exact Mass522.25
IUPAC Nameethane;4-[2-methoxy-5-[[2-[4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
SMILESCC.COc1ccc(NC(=O)Cc2ccc(NC(=O)Nc3ncccc3C)cc2)cc1OCCCC(=O)O
InChIInChI=1S/C26H28N4O6.C2H6/c1-17-5-3-13-27-25(17)30-26(34)29-19-9-7-18(8-10-19)15-23(31)28-20-11-12-21(35-2)22(16-20)36-14-4-6-24(32)33;1-2/h3,5,7-13,16H,4,6,14-15H2,1-2H3,(H,28,31)(H,32,33)(H2,27,29,30,34);1-2H3
InChIKeyLDRDWPBHMLBOHT-UHFFFAOYSA-N
XLogP5.49
TPSA138.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;4-[2-methoxy-5-[[2-[4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid with MolForge

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Related Compounds

4-[2-methoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
CID 58599326
ethane;4-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
CID 158565668
ethane;5-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]pentanoic acid
CID 158602731
2-(4-butylphenyl)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]acetamide
CID 55624153
4-[3-ethoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
CID 20616422
N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-2-(4-phenylphenyl)acetamide
CID 139912017
1-(3-methyl-2-pyridinyl)-3-(4-phenylphenyl)urea
CID 108867188
tert-butyl 4-[2-(4-methoxy-4-oxobutoxy)-4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]piperidine-1-carboxylate
CID 142076366
methyl 4-[5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-(1-methylsulfonylpiperidin-4-yl)oxyphenoxy]butanoate
CID 59066577
4-[4-[1-[[2-[4-[(3-methoxy-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-5H-tetrazol-1-yl]butanoic acid
CID 18313866
3-[3-(2-hydroxyethoxy)-4-methoxyanilino]-3-oxopropanoic acid
CID 55049598
2-(4-chlorophenyl)-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]acetamide
CID 38628569

Frequently Asked Questions

What is the IUPAC name of ethane;4-[2-methoxy-5-[[2-[4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid?
The IUPAC name of ethane;4-[2-methoxy-5-[[2-[4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid (CID 159320294) is ethane;4-[2-methoxy-5-[[2-[4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid.
What is the SMILES notation for ethane;4-[2-methoxy-5-[[2-[4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid?
The canonical SMILES for ethane;4-[2-methoxy-5-[[2-[4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid is CC.COc1ccc(NC(=O)Cc2ccc(NC(=O)Nc3ncccc3C)cc2)cc1OCCCC(=O)O.
What is the InChIKey of ethane;4-[2-methoxy-5-[[2-[4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid?
The InChIKey is LDRDWPBHMLBOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O6.C2H6/c1-17-5-3-13-27-25(17)30-26(34)29-19-9-7-18(8-10-19)15-23(31)28-20-11-12-21(35-2)22(16-20)36-14-4-6-24(32)33;1-2/h3,5,7-13,16H,4,6,14-15H2,1-2H3,(H,28,31)(H,32,33)(H2,27,29,30,34);1-2H3.
What are the key properties of ethane;4-[2-methoxy-5-[[2-[4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid?
ethane;4-[2-methoxy-5-[[2-[4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid has a molecular weight of 522.60 g/mol, XLogP of 5.49, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[2-methoxy-5-[[2-[4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid is sourced from PubChem (CID 159320294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).