tert-butyl N-[[4-[[4-(dipropylamino)butyl-methylsulfonylamino]methyl]phenyl]methyl]-N-[(1-methylimidazol-2-yl)methyl]carbamate

C29H49N5O4S — CID 67103772

IUPACtert-butyl N-[[4-[[4-(dipropylamino)butyl-methylsulfonylamino]methyl]phenyl]methyl]-N-[(1-methylimidazol-2-yl)methyl]carbamate
SMILESCCCN(CCC)CCCCN(Cc1ccc(CN(Cc2nccn2C)C(=O)OC(C)(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C29H49N5O4S/c1-8-17-32(18-9-2)19-10-11-20-34(39(7,36)37)23-26-14-12-25(13-15-26)22-33(28(35)38-29(3,4)5)24-27-30-16-21-31(27)6/h12-16,21H,8-11,17-20,22-24H2,1-7H3
InChIKeyFJEASARNWISEGK-UHFFFAOYSA-N
MW563.81 g/mol
LogP5.02
Rot. Bonds16

About tert-butyl N-[[4-[[4-(dipropylamino)butyl-methylsulfonylamino]methyl]phenyl]methyl]-N-[(1-methylimidazol-2-yl)methyl]carbamate

tert-butyl N-[[4-[[4-(dipropylamino)butyl-methylsulfonylamino]methyl]phenyl]methyl]-N-[(1-methylimidazol-2-yl)methyl]carbamate (PubChem CID 67103772) has the molecular formula C29H49N5O4S and a molecular weight of 563.81 g/mol. Its IUPAC name is tert-butyl N-[[4-[[4-(dipropylamino)butyl-methylsulfonylamino]methyl]phenyl]methyl]-N-[(1-methylimidazol-2-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[4-(dipropylamino)butyl-methylsulfonylamino]methyl]phenyl]methyl]-N-[(1-methylimidazol-2-yl)methyl]carbamate
PubChem CID67103772
Molecular FormulaC29H49N5O4S
Molecular Weight563.81 g/mol
Exact Mass563.35
IUPAC Nametert-butyl N-[[4-[[4-(dipropylamino)butyl-methylsulfonylamino]methyl]phenyl]methyl]-N-[(1-methylimidazol-2-yl)methyl]carbamate
SMILESCCCN(CCC)CCCCN(Cc1ccc(CN(Cc2nccn2C)C(=O)OC(C)(C)C)cc1)S(C)(=O)=O
InChIInChI=1S/C29H49N5O4S/c1-8-17-32(18-9-2)19-10-11-20-34(39(7,36)37)23-26-14-12-25(13-15-26)22-33(28(35)38-29(3,4)5)24-27-30-16-21-31(27)6/h12-16,21H,8-11,17-20,22-24H2,1-7H3
InChIKeyFJEASARNWISEGK-UHFFFAOYSA-N
XLogP5.02
TPSA87.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.81
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[4-[[4-(dipropylamino)butyl-methylsulfonylamino]methyl]phenyl]methyl]-N-[(1-methylimidazol-2-yl)methyl]carbamate 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 tert-butyl N-[[4-[[4-(dipropylamino)butyl-methylsulfonylamino]methyl]phenyl]methyl]-N-[(1-methylimidazol-2-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[4-(dipropylamino)butyl-methylsulfonylamino]methyl]phenyl]methyl]-N-[(1-methylimidazol-2-yl)methyl]carbamate (CID 67103772) is tert-butyl N-[[4-[[4-(dipropylamino)butyl-methylsulfonylamino]methyl]phenyl]methyl]-N-[(1-methylimidazol-2-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[4-(dipropylamino)butyl-methylsulfonylamino]methyl]phenyl]methyl]-N-[(1-methylimidazol-2-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[4-(dipropylamino)butyl-methylsulfonylamino]methyl]phenyl]methyl]-N-[(1-methylimidazol-2-yl)methyl]carbamate is CCCN(CCC)CCCCN(Cc1ccc(CN(Cc2nccn2C)C(=O)OC(C)(C)C)cc1)S(C)(=O)=O.
What is the InChIKey of tert-butyl N-[[4-[[4-(dipropylamino)butyl-methylsulfonylamino]methyl]phenyl]methyl]-N-[(1-methylimidazol-2-yl)methyl]carbamate?
The InChIKey is FJEASARNWISEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N5O4S/c1-8-17-32(18-9-2)19-10-11-20-34(39(7,36)37)23-26-14-12-25(13-15-26)22-33(28(35)38-29(3,4)5)24-27-30-16-21-31(27)6/h12-16,21H,8-11,17-20,22-24H2,1-7H3.
What are the key properties of tert-butyl N-[[4-[[4-(dipropylamino)butyl-methylsulfonylamino]methyl]phenyl]methyl]-N-[(1-methylimidazol-2-yl)methyl]carbamate?
tert-butyl N-[[4-[[4-(dipropylamino)butyl-methylsulfonylamino]methyl]phenyl]methyl]-N-[(1-methylimidazol-2-yl)methyl]carbamate has a molecular weight of 563.81 g/mol, XLogP of 5.02, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[4-(dipropylamino)butyl-methylsulfonylamino]methyl]phenyl]methyl]-N-[(1-methylimidazol-2-yl)methyl]carbamate is sourced from PubChem (CID 67103772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).