[4-[5-[4-[1-[(2R)-1-(tert-butylamino)propan-2-yl]imidazol-4-yl]phenyl]-2-methylpentan-2-yl]piperazin-1-yl]-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone

C37H62N6O — CID 134582272

IUPAC[4-[5-[4-[1-[(2R)-1-(tert-butylamino)propan-2-yl]imidazol-4-yl]phenyl]-2-methylpentan-2-yl]piperazin-1-yl]-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone
SMILESC[C@H](CNC(C)(C)C)n1cnc(-c2ccc(CCCC(C)(C)N3CCN(C(=O)C4CCN(CC(C)(C)C)CC4)CC3)cc2)c1
InChIInChI=1S/C37H62N6O/c1-29(25-39-36(5,6)7)42-26-33(38-28-42)31-14-12-30(13-15-31)11-10-18-37(8,9)43-23-21-41(22-24-43)34(44)32-16-19-40(20-17-32)27-35(2,3)4/h12-15,26,28-29,32,39H,10-11,16-25,27H2,1-9H3/t29-/m1/s1
InChIKeyNKFSRVWCSBFSMS-GDLZYMKVSA-N
MW606.94 g/mol
LogP6.50
Rot. Bonds11

About [4-[5-[4-[1-[(2R)-1-(tert-butylamino)propan-2-yl]imidazol-4-yl]phenyl]-2-methylpentan-2-yl]piperazin-1-yl]-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone

[4-[5-[4-[1-[(2R)-1-(tert-butylamino)propan-2-yl]imidazol-4-yl]phenyl]-2-methylpentan-2-yl]piperazin-1-yl]-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone (PubChem CID 134582272) has the molecular formula C37H62N6O and a molecular weight of 606.94 g/mol. Its IUPAC name is [4-[5-[4-[1-[(2R)-1-(tert-butylamino)propan-2-yl]imidazol-4-yl]phenyl]-2-methylpentan-2-yl]piperazin-1-yl]-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[5-[4-[1-[(2R)-1-(tert-butylamino)propan-2-yl]imidazol-4-yl]phenyl]-2-methylpentan-2-yl]piperazin-1-yl]-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone
PubChem CID134582272
Molecular FormulaC37H62N6O
Molecular Weight606.94 g/mol
Exact Mass606.50
IUPAC Name[4-[5-[4-[1-[(2R)-1-(tert-butylamino)propan-2-yl]imidazol-4-yl]phenyl]-2-methylpentan-2-yl]piperazin-1-yl]-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone
SMILESC[C@H](CNC(C)(C)C)n1cnc(-c2ccc(CCCC(C)(C)N3CCN(C(=O)C4CCN(CC(C)(C)C)CC4)CC3)cc2)c1
InChIInChI=1S/C37H62N6O/c1-29(25-39-36(5,6)7)42-26-33(38-28-42)31-14-12-30(13-15-31)11-10-18-37(8,9)43-23-21-41(22-24-43)34(44)32-16-19-40(20-17-32)27-35(2,3)4/h12-15,26,28-29,32,39H,10-11,16-25,27H2,1-9H3/t29-/m1/s1
InChIKeyNKFSRVWCSBFSMS-GDLZYMKVSA-N
XLogP6.50
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.94
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[5-[4-[1-[(2R)-1-(tert-butylamino)propan-2-yl]imidazol-4-yl]phenyl]-2-methylpentan-2-yl]piperazin-1-yl]-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-[1-[(2R)-1-(tert-butylamino)propan-2-yl]imidazol-4-yl]phenyl]-2-methylpentan-2-yl]piperazin-1-yl]-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone?
The IUPAC name of [4-[5-[4-[1-[(2R)-1-(tert-butylamino)propan-2-yl]imidazol-4-yl]phenyl]-2-methylpentan-2-yl]piperazin-1-yl]-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone (CID 134582272) is [4-[5-[4-[1-[(2R)-1-(tert-butylamino)propan-2-yl]imidazol-4-yl]phenyl]-2-methylpentan-2-yl]piperazin-1-yl]-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone.
What is the SMILES notation for [4-[5-[4-[1-[(2R)-1-(tert-butylamino)propan-2-yl]imidazol-4-yl]phenyl]-2-methylpentan-2-yl]piperazin-1-yl]-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone?
The canonical SMILES for [4-[5-[4-[1-[(2R)-1-(tert-butylamino)propan-2-yl]imidazol-4-yl]phenyl]-2-methylpentan-2-yl]piperazin-1-yl]-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone is C[C@H](CNC(C)(C)C)n1cnc(-c2ccc(CCCC(C)(C)N3CCN(C(=O)C4CCN(CC(C)(C)C)CC4)CC3)cc2)c1.
What is the InChIKey of [4-[5-[4-[1-[(2R)-1-(tert-butylamino)propan-2-yl]imidazol-4-yl]phenyl]-2-methylpentan-2-yl]piperazin-1-yl]-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone?
The InChIKey is NKFSRVWCSBFSMS-GDLZYMKVSA-N. The full InChI is InChI=1S/C37H62N6O/c1-29(25-39-36(5,6)7)42-26-33(38-28-42)31-14-12-30(13-15-31)11-10-18-37(8,9)43-23-21-41(22-24-43)34(44)32-16-19-40(20-17-32)27-35(2,3)4/h12-15,26,28-29,32,39H,10-11,16-25,27H2,1-9H3/t29-/m1/s1.
What are the key properties of [4-[5-[4-[1-[(2R)-1-(tert-butylamino)propan-2-yl]imidazol-4-yl]phenyl]-2-methylpentan-2-yl]piperazin-1-yl]-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone?
[4-[5-[4-[1-[(2R)-1-(tert-butylamino)propan-2-yl]imidazol-4-yl]phenyl]-2-methylpentan-2-yl]piperazin-1-yl]-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone has a molecular weight of 606.94 g/mol, XLogP of 6.50, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-[1-[(2R)-1-(tert-butylamino)propan-2-yl]imidazol-4-yl]phenyl]-2-methylpentan-2-yl]piperazin-1-yl]-[1-(2,2-dimethylpropyl)piperidin-4-yl]methanone is sourced from PubChem (CID 134582272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).