3-amino-3-methyl-N-[2-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]ethyl]butanamide

C21H25N7O2 — CID 15544693

IUPAC3-amino-3-methyl-N-[2-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]ethyl]butanamide
SMILESCC(C)(N)CC(=O)NCC(=O)NCc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C21H25N7O2/c1-21(2,22)11-18(29)24-13-19(30)23-12-14-7-9-15(10-8-14)16-5-3-4-6-17(16)20-25-27-28-26-20/h3-10H,11-13,22H2,1-2H3,(H,23,30)(H,24,29)(H,25,26,27,28)
InChIKeyBJCUEWBMJSVFGV-UHFFFAOYSA-N
MW407.48 g/mol
LogP1.39
Rot. Bonds8

About 3-amino-3-methyl-N-[2-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]ethyl]butanamide

3-amino-3-methyl-N-[2-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]ethyl]butanamide (PubChem CID 15544693) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is 3-amino-3-methyl-N-[2-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]ethyl]butanamide.

Molecular Properties

Compound Name3-amino-3-methyl-N-[2-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]ethyl]butanamide
PubChem CID15544693
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name3-amino-3-methyl-N-[2-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]ethyl]butanamide
SMILESCC(C)(N)CC(=O)NCC(=O)NCc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C21H25N7O2/c1-21(2,22)11-18(29)24-13-19(30)23-12-14-7-9-15(10-8-14)16-5-3-4-6-17(16)20-25-27-28-26-20/h3-10H,11-13,22H2,1-2H3,(H,23,30)(H,24,29)(H,25,26,27,28)
InChIKeyBJCUEWBMJSVFGV-UHFFFAOYSA-N
XLogP1.39
TPSA138.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-methyl-N-[2-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]ethyl]butanamide?
The IUPAC name of 3-amino-3-methyl-N-[2-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]ethyl]butanamide (CID 15544693) is 3-amino-3-methyl-N-[2-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]ethyl]butanamide.
What is the SMILES notation for 3-amino-3-methyl-N-[2-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]ethyl]butanamide?
The canonical SMILES for 3-amino-3-methyl-N-[2-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]ethyl]butanamide is CC(C)(N)CC(=O)NCC(=O)NCc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 3-amino-3-methyl-N-[2-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]ethyl]butanamide?
The InChIKey is BJCUEWBMJSVFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-21(2,22)11-18(29)24-13-19(30)23-12-14-7-9-15(10-8-14)16-5-3-4-6-17(16)20-25-27-28-26-20/h3-10H,11-13,22H2,1-2H3,(H,23,30)(H,24,29)(H,25,26,27,28).
What are the key properties of 3-amino-3-methyl-N-[2-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]ethyl]butanamide?
3-amino-3-methyl-N-[2-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]ethyl]butanamide has a molecular weight of 407.48 g/mol, XLogP of 1.39, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-methyl-N-[2-oxo-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]ethyl]butanamide is sourced from PubChem (CID 15544693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).