5-[ethyl-[6-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dimethylpentanoic acid

C30H39F3N6O2 — CID 162550094

About 5-[ethyl-[6-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dimethylpentanoic acid

5-[ethyl-[6-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dimethylpentanoic acid (PubChem CID 162550094) has the molecular formula C30H39F3N6O2 and a molecular weight of 572.68 g/mol. Its IUPAC name is 5-[ethyl-[6-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dimethylpentanoic acid.

Molecular Properties

• Compound Name: 5-[ethyl-[6-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dimethylpentanoic acid
• PubChem CID: 162550094
• Molecular Formula: C30H39F3N6O2
• Molecular Weight: 572.68 g/mol
• Exact Mass: 572.31
• IUPAC Name: 5-[ethyl-[6-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dimethylpentanoic acid
• SMILES: CCN(CCC(C)(C)CC(=O)O)c1cc2c(cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)c1nnn(C)n1)CCC2
• InChI: InChI=1S/C30H39F3N6O2/c1-6-38(11-10-29(3,4)17-27(40)41)26-16-23-9-7-8-22(23)15-24(26)19-39(28-34-36-37(5)35-28)18-21-12-20(2)13-25(14-21)30(31,32)33/h12-16H,6-11,17-19H2,1-5H3,(H,40,41)
• InChIKey: RKFXUHFITBKMCI-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.68
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[ethyl-[6-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dimethylpentanoic acid?

The IUPAC name of 5-[ethyl-[6-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dimethylpentanoic acid (CID 162550094) is 5-[ethyl-[6-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dimethylpentanoic acid.

What is the SMILES notation for 5-[ethyl-[6-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dimethylpentanoic acid?

The canonical SMILES for 5-[ethyl-[6-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dimethylpentanoic acid is CCN(CCC(C)(C)CC(=O)O)c1cc2c(cc1CN(Cc1cc(C)cc(C(F)(F)F)c1)c1nnn(C)n1)CCC2.

What is the InChIKey of 5-[ethyl-[6-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dimethylpentanoic acid?

The InChIKey is RKFXUHFITBKMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3N6O2/c1-6-38(11-10-29(3,4)17-27(40)41)26-16-23-9-7-8-22(23)15-24(26)19-39(28-34-36-37(5)35-28)18-21-12-20(2)13-25(14-21)30(31,32)33/h12-16H,6-11,17-19H2,1-5H3,(H,40,41).

What are the key properties of 5-[ethyl-[6-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dimethylpentanoic acid?

5-[ethyl-[6-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dimethylpentanoic acid has a molecular weight of 572.68 g/mol, XLogP of 5.95, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[ethyl-[6-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dimethylpentanoic acid is sourced from PubChem (CID 162550094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).