3-cyclohexyl-3-[[(3,4-dimethylphenyl)-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]amino]propanoic acid

C27H43N5O2 — CID 23854089

IUPAC3-cyclohexyl-3-[[(3,4-dimethylphenyl)-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]amino]propanoic acid
SMILESCc1ccc(C(NC(CC(=O)O)C2CCCCC2)c2nnnn2C(C)(C)CC(C)(C)C)cc1C
InChIInChI=1S/C27H43N5O2/c1-18-13-14-21(15-19(18)2)24(28-22(16-23(33)34)20-11-9-8-10-12-20)25-29-30-31-32(25)27(6,7)17-26(3,4)5/h13-15,20,22,24,28H,8-12,16-17H2,1-7H3,(H,33,34)
InChIKeyABMJITCUNGQSFZ-UHFFFAOYSA-N
MW469.67 g/mol
LogP5.56
Rot. Bonds9

About 3-cyclohexyl-3-[[(3,4-dimethylphenyl)-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]amino]propanoic acid

3-cyclohexyl-3-[[(3,4-dimethylphenyl)-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]amino]propanoic acid (PubChem CID 23854089) has the molecular formula C27H43N5O2 and a molecular weight of 469.67 g/mol. Its IUPAC name is 3-cyclohexyl-3-[[(3,4-dimethylphenyl)-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-3-[[(3,4-dimethylphenyl)-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]amino]propanoic acid
PubChem CID23854089
Molecular FormulaC27H43N5O2
Molecular Weight469.67 g/mol
Exact Mass469.34
IUPAC Name3-cyclohexyl-3-[[(3,4-dimethylphenyl)-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]amino]propanoic acid
SMILESCc1ccc(C(NC(CC(=O)O)C2CCCCC2)c2nnnn2C(C)(C)CC(C)(C)C)cc1C
InChIInChI=1S/C27H43N5O2/c1-18-13-14-21(15-19(18)2)24(28-22(16-23(33)34)20-11-9-8-10-12-20)25-29-30-31-32(25)27(6,7)17-26(3,4)5/h13-15,20,22,24,28H,8-12,16-17H2,1-7H3,(H,33,34)
InChIKeyABMJITCUNGQSFZ-UHFFFAOYSA-N
XLogP5.56
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-3-[[(3,4-dimethylphenyl)-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]amino]propanoic acid?
The IUPAC name of 3-cyclohexyl-3-[[(3,4-dimethylphenyl)-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]amino]propanoic acid (CID 23854089) is 3-cyclohexyl-3-[[(3,4-dimethylphenyl)-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-cyclohexyl-3-[[(3,4-dimethylphenyl)-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]amino]propanoic acid?
The canonical SMILES for 3-cyclohexyl-3-[[(3,4-dimethylphenyl)-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]amino]propanoic acid is Cc1ccc(C(NC(CC(=O)O)C2CCCCC2)c2nnnn2C(C)(C)CC(C)(C)C)cc1C.
What is the InChIKey of 3-cyclohexyl-3-[[(3,4-dimethylphenyl)-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]amino]propanoic acid?
The InChIKey is ABMJITCUNGQSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N5O2/c1-18-13-14-21(15-19(18)2)24(28-22(16-23(33)34)20-11-9-8-10-12-20)25-29-30-31-32(25)27(6,7)17-26(3,4)5/h13-15,20,22,24,28H,8-12,16-17H2,1-7H3,(H,33,34).
What are the key properties of 3-cyclohexyl-3-[[(3,4-dimethylphenyl)-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]amino]propanoic acid?
3-cyclohexyl-3-[[(3,4-dimethylphenyl)-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]amino]propanoic acid has a molecular weight of 469.67 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-3-[[(3,4-dimethylphenyl)-[1-(2,4,4-trimethylpentan-2-yl)tetrazol-5-yl]methyl]amino]propanoic acid is sourced from PubChem (CID 23854089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).