N-[(2R)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide

C21H36N8O — CID 42596730

IUPACN-[(2R)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide
SMILESCC1CCN(Cc2nnnn2CCCC(=O)N[C@@H](Cn2ccnc2)C(C)(C)C)CC1
InChIInChI=1S/C21H36N8O/c1-17-7-11-27(12-8-17)15-19-24-25-26-29(19)10-5-6-20(30)23-18(21(2,3)4)14-28-13-9-22-16-28/h9,13,16-18H,5-8,10-12,14-15H2,1-4H3,(H,23,30)/t18-/m0/s1
InChIKeyKGXAVRDDUUGRAL-SFHVURJKSA-N
MW416.57 g/mol
LogP2.11
Rot. Bonds9

About N-[(2R)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide

N-[(2R)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide (PubChem CID 42596730) has the molecular formula C21H36N8O and a molecular weight of 416.57 g/mol. Its IUPAC name is N-[(2R)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide.

Molecular Properties

Compound NameN-[(2R)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide
PubChem CID42596730
Molecular FormulaC21H36N8O
Molecular Weight416.57 g/mol
Exact Mass416.30
IUPAC NameN-[(2R)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide
SMILESCC1CCN(Cc2nnnn2CCCC(=O)N[C@@H](Cn2ccnc2)C(C)(C)C)CC1
InChIInChI=1S/C21H36N8O/c1-17-7-11-27(12-8-17)15-19-24-25-26-29(19)10-5-6-20(30)23-18(21(2,3)4)14-28-13-9-22-16-28/h9,13,16-18H,5-8,10-12,14-15H2,1-4H3,(H,23,30)/t18-/m0/s1
InChIKeyKGXAVRDDUUGRAL-SFHVURJKSA-N
XLogP2.11
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide?
The IUPAC name of N-[(2R)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide (CID 42596730) is N-[(2R)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide.
What is the SMILES notation for N-[(2R)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide?
The canonical SMILES for N-[(2R)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide is CC1CCN(Cc2nnnn2CCCC(=O)N[C@@H](Cn2ccnc2)C(C)(C)C)CC1.
What is the InChIKey of N-[(2R)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide?
The InChIKey is KGXAVRDDUUGRAL-SFHVURJKSA-N. The full InChI is InChI=1S/C21H36N8O/c1-17-7-11-27(12-8-17)15-19-24-25-26-29(19)10-5-6-20(30)23-18(21(2,3)4)14-28-13-9-22-16-28/h9,13,16-18H,5-8,10-12,14-15H2,1-4H3,(H,23,30)/t18-/m0/s1.
What are the key properties of N-[(2R)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide?
N-[(2R)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide has a molecular weight of 416.57 g/mol, XLogP of 2.11, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl]-4-[5-[(4-methylpiperidin-1-yl)methyl]tetrazol-1-yl]butanamide is sourced from PubChem (CID 42596730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).