3-[4-[4-tert-butyl-2-[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylamino]methyl]phenoxy]butanoylamino]propanoic acid

C29H44N6O4 — CID 18731216

IUPAC3-[4-[4-tert-butyl-2-[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylamino]methyl]phenoxy]butanoylamino]propanoic acid
SMILESCC(CNCc1cc(C(C)(C)C)ccc1OCCCC(=O)NCCC(=O)O)c1nnc2cc(C(C)(C)C)[nH]n12
InChIInChI=1S/C29H44N6O4/c1-19(27-33-32-24-16-23(29(5,6)7)34-35(24)27)17-30-18-20-15-21(28(2,3)4)10-11-22(20)39-14-8-9-25(36)31-13-12-26(37)38/h10-11,15-16,19,30,34H,8-9,12-14,17-18H2,1-7H3,(H,31,36)(H,37,38)
InChIKeyWOEKHVLLZKPVEF-UHFFFAOYSA-N
MW540.71 g/mol
LogP4.30
Rot. Bonds13

About 3-[4-[4-tert-butyl-2-[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylamino]methyl]phenoxy]butanoylamino]propanoic acid

3-[4-[4-tert-butyl-2-[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylamino]methyl]phenoxy]butanoylamino]propanoic acid (PubChem CID 18731216) has the molecular formula C29H44N6O4 and a molecular weight of 540.71 g/mol. Its IUPAC name is 3-[4-[4-tert-butyl-2-[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylamino]methyl]phenoxy]butanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-tert-butyl-2-[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylamino]methyl]phenoxy]butanoylamino]propanoic acid
PubChem CID18731216
Molecular FormulaC29H44N6O4
Molecular Weight540.71 g/mol
Exact Mass540.34
IUPAC Name3-[4-[4-tert-butyl-2-[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylamino]methyl]phenoxy]butanoylamino]propanoic acid
SMILESCC(CNCc1cc(C(C)(C)C)ccc1OCCCC(=O)NCCC(=O)O)c1nnc2cc(C(C)(C)C)[nH]n12
InChIInChI=1S/C29H44N6O4/c1-19(27-33-32-24-16-23(29(5,6)7)34-35(24)27)17-30-18-20-15-21(28(2,3)4)10-11-22(20)39-14-8-9-25(36)31-13-12-26(37)38/h10-11,15-16,19,30,34H,8-9,12-14,17-18H2,1-7H3,(H,31,36)(H,37,38)
InChIKeyWOEKHVLLZKPVEF-UHFFFAOYSA-N
XLogP4.30
TPSA133.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.71
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[4-tert-butyl-2-[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylamino]methyl]phenoxy]butanoylamino]propanoic acid?
The IUPAC name of 3-[4-[4-tert-butyl-2-[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylamino]methyl]phenoxy]butanoylamino]propanoic acid (CID 18731216) is 3-[4-[4-tert-butyl-2-[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylamino]methyl]phenoxy]butanoylamino]propanoic acid.
What is the SMILES notation for 3-[4-[4-tert-butyl-2-[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylamino]methyl]phenoxy]butanoylamino]propanoic acid?
The canonical SMILES for 3-[4-[4-tert-butyl-2-[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylamino]methyl]phenoxy]butanoylamino]propanoic acid is CC(CNCc1cc(C(C)(C)C)ccc1OCCCC(=O)NCCC(=O)O)c1nnc2cc(C(C)(C)C)[nH]n12.
What is the InChIKey of 3-[4-[4-tert-butyl-2-[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylamino]methyl]phenoxy]butanoylamino]propanoic acid?
The InChIKey is WOEKHVLLZKPVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N6O4/c1-19(27-33-32-24-16-23(29(5,6)7)34-35(24)27)17-30-18-20-15-21(28(2,3)4)10-11-22(20)39-14-8-9-25(36)31-13-12-26(37)38/h10-11,15-16,19,30,34H,8-9,12-14,17-18H2,1-7H3,(H,31,36)(H,37,38).
What are the key properties of 3-[4-[4-tert-butyl-2-[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylamino]methyl]phenoxy]butanoylamino]propanoic acid?
3-[4-[4-tert-butyl-2-[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylamino]methyl]phenoxy]butanoylamino]propanoic acid has a molecular weight of 540.71 g/mol, XLogP of 4.30, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-tert-butyl-2-[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylamino]methyl]phenoxy]butanoylamino]propanoic acid is sourced from PubChem (CID 18731216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).