3-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[tert-butyl-(carboxyamino)amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C30H52N4O13 — CID 118560108

IUPAC3-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[tert-butyl-(carboxyamino)amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCC(C)(C)N(NC(=O)O)c1ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)cn1
InChIInChI=1S/C30H52N4O13/c1-30(2,3)34(33-29(38)39)26-5-4-25(24-32-26)28(37)31-7-9-41-11-13-43-15-17-45-19-21-47-23-22-46-20-18-44-16-14-42-12-10-40-8-6-27(35)36/h4-5,24,33H,6-23H2,1-3H3,(H,31,37)(H,35,36)(H,38,39)
InChIKeyUFWOVARZXNGRGT-UHFFFAOYSA-N
MW676.76 g/mol
LogP1.21
Rot. Bonds30

About 3-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[tert-butyl-(carboxyamino)amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[tert-butyl-(carboxyamino)amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 118560108) has the molecular formula C30H52N4O13 and a molecular weight of 676.76 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[tert-butyl-(carboxyamino)amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[tert-butyl-(carboxyamino)amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID118560108
Molecular FormulaC30H52N4O13
Molecular Weight676.76 g/mol
Exact Mass676.35
IUPAC Name3-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[tert-butyl-(carboxyamino)amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCC(C)(C)N(NC(=O)O)c1ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)cn1
InChIInChI=1S/C30H52N4O13/c1-30(2,3)34(33-29(38)39)26-5-4-25(24-32-26)28(37)31-7-9-41-11-13-43-15-17-45-19-21-47-23-22-46-20-18-44-16-14-42-12-10-40-8-6-27(35)36/h4-5,24,33H,6-23H2,1-3H3,(H,31,37)(H,35,36)(H,38,39)
InChIKeyUFWOVARZXNGRGT-UHFFFAOYSA-N
XLogP1.21
TPSA205.70 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.76
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[tert-butyl-(carboxyamino)amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid with MolForge

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Related Compounds

3-[2-[2-[2-[2-[[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 157390794
2-[2-[[6-(dimethylamino)pyridine-3-carbonyl]amino]ethoxy]acetic acid
CID 79456816
6-(dimethylamino)-N-[2-(2-hydroxyethoxy)ethyl]pyridine-3-carboxamide
CID 55023997
6-pyridin-2-yl-N-[2-[2-[2-[(6-pyridin-2-ylpyridine-3-carbonyl)amino]ethoxy]ethoxy]ethyl]pyridine-3-carboxamide
CID 102089949
3-[2-[2-[2-[2-(2,1,3-benzoxadiazole-5-carbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 59257577
6-(diethylamino)-N-(2-hydroxyethyl)pyridine-3-carboxamide
CID 110907815
3-[2-[2-(carboxyamino)ethoxy]ethoxy]propanoic acid
CID 176555841
3-[2-[(3-methoxybenzoyl)amino]ethoxy]propanoic acid
CID 112739190
2-[2-[2-[(2-methylsulfanylpyrimidine-5-carbonyl)amino]ethoxy]ethoxy]acetic acid
CID 170283260
N-(2-ethoxyethyl)-6-(propylamino)pyridine-3-carboxamide
CID 62187218
6-bromo-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyridine-3-carboxamide
CID 66462180
6-(N-benzylanilino)-N-(2-methoxyethyl)pyridine-3-carboxamide
CID 109153077

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[tert-butyl-(carboxyamino)amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[tert-butyl-(carboxyamino)amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 118560108) is 3-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[tert-butyl-(carboxyamino)amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[tert-butyl-(carboxyamino)amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[tert-butyl-(carboxyamino)amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is CC(C)(C)N(NC(=O)O)c1ccc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)cn1.
What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[tert-butyl-(carboxyamino)amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is UFWOVARZXNGRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N4O13/c1-30(2,3)34(33-29(38)39)26-5-4-25(24-32-26)28(37)31-7-9-41-11-13-43-15-17-45-19-21-47-23-22-46-20-18-44-16-14-42-12-10-40-8-6-27(35)36/h4-5,24,33H,6-23H2,1-3H3,(H,31,37)(H,35,36)(H,38,39).
What are the key properties of 3-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[tert-butyl-(carboxyamino)amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[tert-butyl-(carboxyamino)amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 676.76 g/mol, XLogP of 1.21, 30 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[tert-butyl-(carboxyamino)amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 118560108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).