3-[4-[bis(2-methylpropyl)amino]-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid

C26H34N4O2S — CID 126722020

IUPAC3-[4-[bis(2-methylpropyl)amino]-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C(C)CC(=O)O)cc1Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C26H34N4O2S/c1-17(2)15-30(16-18(3)4)23-12-11-21(19(5)13-24(31)32)14-22(23)27-26-29-28-25(33-26)20-9-7-6-8-10-20/h6-12,14,17-19H,13,15-16H2,1-5H3,(H,27,29)(H,31,32)
InChIKeyMCRONXLESOJUGI-UHFFFAOYSA-N
MW466.65 g/mol
LogP6.65
Rot. Bonds11

About 3-[4-[bis(2-methylpropyl)amino]-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid

3-[4-[bis(2-methylpropyl)amino]-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid (PubChem CID 126722020) has the molecular formula C26H34N4O2S and a molecular weight of 466.65 g/mol. Its IUPAC name is 3-[4-[bis(2-methylpropyl)amino]-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[bis(2-methylpropyl)amino]-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid
PubChem CID126722020
Molecular FormulaC26H34N4O2S
Molecular Weight466.65 g/mol
Exact Mass466.24
IUPAC Name3-[4-[bis(2-methylpropyl)amino]-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C(C)CC(=O)O)cc1Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C26H34N4O2S/c1-17(2)15-30(16-18(3)4)23-12-11-21(19(5)13-24(31)32)14-22(23)27-26-29-28-25(33-26)20-9-7-6-8-10-20/h6-12,14,17-19H,13,15-16H2,1-5H3,(H,27,29)(H,31,32)
InChIKeyMCRONXLESOJUGI-UHFFFAOYSA-N
XLogP6.65
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.65
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid?
The IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid (CID 126722020) is 3-[4-[bis(2-methylpropyl)amino]-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[bis(2-methylpropyl)amino]-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[bis(2-methylpropyl)amino]-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid is CC(C)CN(CC(C)C)c1ccc(C(C)CC(=O)O)cc1Nc1nnc(-c2ccccc2)s1.
What is the InChIKey of 3-[4-[bis(2-methylpropyl)amino]-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid?
The InChIKey is MCRONXLESOJUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2S/c1-17(2)15-30(16-18(3)4)23-12-11-21(19(5)13-24(31)32)14-22(23)27-26-29-28-25(33-26)20-9-7-6-8-10-20/h6-12,14,17-19H,13,15-16H2,1-5H3,(H,27,29)(H,31,32).
What are the key properties of 3-[4-[bis(2-methylpropyl)amino]-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid?
3-[4-[bis(2-methylpropyl)amino]-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid has a molecular weight of 466.65 g/mol, XLogP of 6.65, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2-methylpropyl)amino]-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]phenyl]butanoic acid is sourced from PubChem (CID 126722020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).