3-(3-methoxyphenyl)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid

C28H44N4O5 — CID 18330229

IUPAC3-(3-methoxyphenyl)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid
SMILESCOc1cccc(C(CC(=O)O)NC(=O)CNC(=O)C(CCC2CCNCC2)CCC2CCNCC2)c1
InChIInChI=1S/C28H44N4O5/c1-37-24-4-2-3-23(17-24)25(18-27(34)35)32-26(33)19-31-28(36)22(7-5-20-9-13-29-14-10-20)8-6-21-11-15-30-16-12-21/h2-4,17,20-22,25,29-30H,5-16,18-19H2,1H3,(H,31,36)(H,32,33)(H,34,35)
InChIKeyVUPNECGFYIEJNQ-UHFFFAOYSA-N
MW516.68 g/mol
LogP2.62
Rot. Bonds14

About 3-(3-methoxyphenyl)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid

3-(3-methoxyphenyl)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid (PubChem CID 18330229) has the molecular formula C28H44N4O5 and a molecular weight of 516.68 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid
PubChem CID18330229
Molecular FormulaC28H44N4O5
Molecular Weight516.68 g/mol
Exact Mass516.33
IUPAC Name3-(3-methoxyphenyl)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid
SMILESCOc1cccc(C(CC(=O)O)NC(=O)CNC(=O)C(CCC2CCNCC2)CCC2CCNCC2)c1
InChIInChI=1S/C28H44N4O5/c1-37-24-4-2-3-23(17-24)25(18-27(34)35)32-26(33)19-31-28(36)22(7-5-20-9-13-29-14-10-20)8-6-21-11-15-30-16-12-21/h2-4,17,20-22,25,29-30H,5-16,18-19H2,1H3,(H,31,36)(H,32,33)(H,34,35)
InChIKeyVUPNECGFYIEJNQ-UHFFFAOYSA-N
XLogP2.62
TPSA128.79 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.68
LogP ≤ 52.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 3-(3-methoxyphenyl)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid with MolForge

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid
CID 18330187
3-(3-methoxyphenyl)-3-(propanoylamino)propanoic acid
CID 112508887
3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid;dihydrochloride
CID 70237108
(3S)-4-(1-adamantylamino)-4-oxo-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]butanoic acid;dihydrochloride
CID 70237063
2-(2-phenylethylsulfonylamino)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid
CID 18330099
3-(4-fluorophenyl)-3-[[3-(methoxycarbonylamino)-3-(3-methoxyphenyl)propanoyl]amino]propanoic acid
CID 58143451
3,3,3-trifluoro-2-(3-methoxyphenyl)-N-[1-(2-piperidin-4-ylethyl)cyclopropyl]propanamide
CID 142324853
N-[1-(3-methoxyphenyl)ethyl]-2-piperidin-4-yloxyacetamide
CID 63876727
(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)-N-(4-piperidin-4-ylbutan-2-yl)propanamide
CID 142321476
(3R)-3-formamido-3-(3-methoxyphenyl)propanoic acid
CID 78961916
N-[(3-methoxyphenyl)methyl]-2-piperidin-4-ylacetamide
CID 61028976
2-(3-methoxyphenyl)-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 55248998

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of 3-(3-methoxyphenyl)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid (CID 18330229) is 3-(3-methoxyphenyl)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-(3-methoxyphenyl)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for 3-(3-methoxyphenyl)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid is COc1cccc(C(CC(=O)O)NC(=O)CNC(=O)C(CCC2CCNCC2)CCC2CCNCC2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid?
The InChIKey is VUPNECGFYIEJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O5/c1-37-24-4-2-3-23(17-24)25(18-27(34)35)32-26(33)19-31-28(36)22(7-5-20-9-13-29-14-10-20)8-6-21-11-15-30-16-12-21/h2-4,17,20-22,25,29-30H,5-16,18-19H2,1H3,(H,31,36)(H,32,33)(H,34,35).
What are the key properties of 3-(3-methoxyphenyl)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid?
3-(3-methoxyphenyl)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 516.68 g/mol, XLogP of 2.62, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-3-[[2-[[4-piperidin-4-yl-2-(2-piperidin-4-ylethyl)butanoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 18330229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).