5-[4-(2-aminoethylcarbamoyl)phenyl]-2-butyl-3-(2H-tetrazol-5-yl)hexanoic acid

C20H30N6O3 — CID 123642034

IUPAC5-[4-(2-aminoethylcarbamoyl)phenyl]-2-butyl-3-(2H-tetrazol-5-yl)hexanoic acid
SMILESCCCCC(C(=O)O)C(CC(C)c1ccc(C(=O)NCCN)cc1)c1nn[nH]n1
InChIInChI=1S/C20H30N6O3/c1-3-4-5-16(20(28)29)17(18-23-25-26-24-18)12-13(2)14-6-8-15(9-7-14)19(27)22-11-10-21/h6-9,13,16-17H,3-5,10-12,21H2,1-2H3,(H,22,27)(H,28,29)(H,23,24,25,26)
InChIKeyXYBMREVABVQABB-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.06
Rot. Bonds12

About 5-[4-(2-aminoethylcarbamoyl)phenyl]-2-butyl-3-(2H-tetrazol-5-yl)hexanoic acid

5-[4-(2-aminoethylcarbamoyl)phenyl]-2-butyl-3-(2H-tetrazol-5-yl)hexanoic acid (PubChem CID 123642034) has the molecular formula C20H30N6O3 and a molecular weight of 402.50 g/mol. Its IUPAC name is 5-[4-(2-aminoethylcarbamoyl)phenyl]-2-butyl-3-(2H-tetrazol-5-yl)hexanoic acid.

Molecular Properties

Compound Name5-[4-(2-aminoethylcarbamoyl)phenyl]-2-butyl-3-(2H-tetrazol-5-yl)hexanoic acid
PubChem CID123642034
Molecular FormulaC20H30N6O3
Molecular Weight402.50 g/mol
Exact Mass402.24
IUPAC Name5-[4-(2-aminoethylcarbamoyl)phenyl]-2-butyl-3-(2H-tetrazol-5-yl)hexanoic acid
SMILESCCCCC(C(=O)O)C(CC(C)c1ccc(C(=O)NCCN)cc1)c1nn[nH]n1
InChIInChI=1S/C20H30N6O3/c1-3-4-5-16(20(28)29)17(18-23-25-26-24-18)12-13(2)14-6-8-15(9-7-14)19(27)22-11-10-21/h6-9,13,16-17H,3-5,10-12,21H2,1-2H3,(H,22,27)(H,28,29)(H,23,24,25,26)
InChIKeyXYBMREVABVQABB-UHFFFAOYSA-N
XLogP2.06
TPSA146.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-aminoethylcarbamoyl)phenyl]-2-butyl-3-(2H-tetrazol-5-yl)hexanoic acid?
The IUPAC name of 5-[4-(2-aminoethylcarbamoyl)phenyl]-2-butyl-3-(2H-tetrazol-5-yl)hexanoic acid (CID 123642034) is 5-[4-(2-aminoethylcarbamoyl)phenyl]-2-butyl-3-(2H-tetrazol-5-yl)hexanoic acid.
What is the SMILES notation for 5-[4-(2-aminoethylcarbamoyl)phenyl]-2-butyl-3-(2H-tetrazol-5-yl)hexanoic acid?
The canonical SMILES for 5-[4-(2-aminoethylcarbamoyl)phenyl]-2-butyl-3-(2H-tetrazol-5-yl)hexanoic acid is CCCCC(C(=O)O)C(CC(C)c1ccc(C(=O)NCCN)cc1)c1nn[nH]n1.
What is the InChIKey of 5-[4-(2-aminoethylcarbamoyl)phenyl]-2-butyl-3-(2H-tetrazol-5-yl)hexanoic acid?
The InChIKey is XYBMREVABVQABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O3/c1-3-4-5-16(20(28)29)17(18-23-25-26-24-18)12-13(2)14-6-8-15(9-7-14)19(27)22-11-10-21/h6-9,13,16-17H,3-5,10-12,21H2,1-2H3,(H,22,27)(H,28,29)(H,23,24,25,26).
What are the key properties of 5-[4-(2-aminoethylcarbamoyl)phenyl]-2-butyl-3-(2H-tetrazol-5-yl)hexanoic acid?
5-[4-(2-aminoethylcarbamoyl)phenyl]-2-butyl-3-(2H-tetrazol-5-yl)hexanoic acid has a molecular weight of 402.50 g/mol, XLogP of 2.06, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-aminoethylcarbamoyl)phenyl]-2-butyl-3-(2H-tetrazol-5-yl)hexanoic acid is sourced from PubChem (CID 123642034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).