5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid;hydrochloride

C29H35ClF3N7O2 — CID 10326325

IUPAC5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid;hydrochloride
SMILESCCN(CCCCC(=O)O)c1cc2c(cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCC2.Cl
InChIInChI=1S/C29H34F3N7O2.ClH/c1-3-38(11-7-6-10-27(40)41)26-16-23-9-5-4-8-22(23)15-24(26)19-39(28-34-36-37(2)35-28)18-21-12-20(17-33)13-25(14-21)29(30,31)32;/h12-16H,3-11,18-19H2,1-2H3,(H,40,41);1H
InChIKeyIAMYKNWDHQNBDI-UHFFFAOYSA-N
MW606.09 g/mol
LogP5.69
Rot. Bonds12

About 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid;hydrochloride

5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid;hydrochloride (PubChem CID 10326325) has the molecular formula C29H35ClF3N7O2 and a molecular weight of 606.09 g/mol. Its IUPAC name is 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid;hydrochloride.

Molecular Properties

Compound Name5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid;hydrochloride
PubChem CID10326325
Molecular FormulaC29H35ClF3N7O2
Molecular Weight606.09 g/mol
Exact Mass605.25
IUPAC Name5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid;hydrochloride
SMILESCCN(CCCCC(=O)O)c1cc2c(cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCC2.Cl
InChIInChI=1S/C29H34F3N7O2.ClH/c1-3-38(11-7-6-10-27(40)41)26-16-23-9-5-4-8-22(23)15-24(26)19-39(28-34-36-37(2)35-28)18-21-12-20(17-33)13-25(14-21)29(30,31)32;/h12-16H,3-11,18-19H2,1-2H3,(H,40,41);1H
InChIKeyIAMYKNWDHQNBDI-UHFFFAOYSA-N
XLogP5.69
TPSA111.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.09
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid;hydrochloride?
The IUPAC name of 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid;hydrochloride (CID 10326325) is 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid;hydrochloride.
What is the SMILES notation for 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid;hydrochloride?
The canonical SMILES for 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid;hydrochloride is CCN(CCCCC(=O)O)c1cc2c(cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCC2.Cl.
What is the InChIKey of 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid;hydrochloride?
The InChIKey is IAMYKNWDHQNBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N7O2.ClH/c1-3-38(11-7-6-10-27(40)41)26-16-23-9-5-4-8-22(23)15-24(26)19-39(28-34-36-37(2)35-28)18-21-12-20(17-33)13-25(14-21)29(30,31)32;/h12-16H,3-11,18-19H2,1-2H3,(H,40,41);1H.
What are the key properties of 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid;hydrochloride?
5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid;hydrochloride has a molecular weight of 606.09 g/mol, XLogP of 5.69, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid;hydrochloride is sourced from PubChem (CID 10326325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).