3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-2-ium-5-yl)phenyl]phenyl]methyl]amino]butanoate

C24H29N5O3 — CID 118985386

IUPAC3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-2-ium-5-yl)phenyl]phenyl]methyl]amino]butanoate
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C2=N[NH2+]N=N2)cc1)C(C(=O)[O-])C(C)C
InChIInChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)
InChIKeyACWBQPMHZXGDFX-UHFFFAOYSA-N
MW435.53 g/mol
LogP2.25
Rot. Bonds10

About 3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-2-ium-5-yl)phenyl]phenyl]methyl]amino]butanoate

3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-2-ium-5-yl)phenyl]phenyl]methyl]amino]butanoate (PubChem CID 118985386) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is 3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-2-ium-5-yl)phenyl]phenyl]methyl]amino]butanoate.

Molecular Properties

Compound Name3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-2-ium-5-yl)phenyl]phenyl]methyl]amino]butanoate
PubChem CID118985386
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Name3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-2-ium-5-yl)phenyl]phenyl]methyl]amino]butanoate
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C2=N[NH2+]N=N2)cc1)C(C(=O)[O-])C(C)C
InChIInChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)
InChIKeyACWBQPMHZXGDFX-UHFFFAOYSA-N
XLogP2.25
TPSA114.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

Analyze 3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-2-ium-5-yl)phenyl]phenyl]methyl]amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-2-ium-5-yl)phenyl]phenyl]methyl]amino]butanoate?
The IUPAC name of 3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-2-ium-5-yl)phenyl]phenyl]methyl]amino]butanoate (CID 118985386) is 3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-2-ium-5-yl)phenyl]phenyl]methyl]amino]butanoate.
What is the SMILES notation for 3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-2-ium-5-yl)phenyl]phenyl]methyl]amino]butanoate?
The canonical SMILES for 3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-2-ium-5-yl)phenyl]phenyl]methyl]amino]butanoate is CCCCC(=O)N(Cc1ccc(-c2ccccc2C2=N[NH2+]N=N2)cc1)C(C(=O)[O-])C(C)C.
What is the InChIKey of 3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-2-ium-5-yl)phenyl]phenyl]methyl]amino]butanoate?
The InChIKey is ACWBQPMHZXGDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28).
What are the key properties of 3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-2-ium-5-yl)phenyl]phenyl]methyl]amino]butanoate?
3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-2-ium-5-yl)phenyl]phenyl]methyl]amino]butanoate has a molecular weight of 435.53 g/mol, XLogP of 2.25, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-2-ium-5-yl)phenyl]phenyl]methyl]amino]butanoate is sourced from PubChem (CID 118985386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).