diethylcarbamoyloxymethyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate

C35H56N8O4 — CID 11643179

IUPACdiethylcarbamoyloxymethyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate
SMILESCCCN(CCC)CCCCN(CCC(=O)OCOC(=O)N(CC)CC)Cc1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1
InChIInChI=1S/C35H56N8O4/c1-5-20-40(21-6-2)22-9-10-23-41(24-15-34(44)46-29-47-35(45)43(7-3)8-4)25-30-11-13-31(14-12-30)26-42(27-32-36-16-17-37-32)28-33-38-18-19-39-33/h11-14,16-19H,5-10,15,20-29H2,1-4H3,(H,36,37)(H,38,39)
InChIKeyAXVADFOCLGGPAJ-UHFFFAOYSA-N
MW652.89 g/mol
LogP5.41
Rot. Bonds24

About diethylcarbamoyloxymethyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate

diethylcarbamoyloxymethyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate (PubChem CID 11643179) has the molecular formula C35H56N8O4 and a molecular weight of 652.89 g/mol. Its IUPAC name is diethylcarbamoyloxymethyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate.

Molecular Properties

Compound Namediethylcarbamoyloxymethyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate
PubChem CID11643179
Molecular FormulaC35H56N8O4
Molecular Weight652.89 g/mol
Exact Mass652.44
IUPAC Namediethylcarbamoyloxymethyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate
SMILESCCCN(CCC)CCCCN(CCC(=O)OCOC(=O)N(CC)CC)Cc1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1
InChIInChI=1S/C35H56N8O4/c1-5-20-40(21-6-2)22-9-10-23-41(24-15-34(44)46-29-47-35(45)43(7-3)8-4)25-30-11-13-31(14-12-30)26-42(27-32-36-16-17-37-32)28-33-38-18-19-39-33/h11-14,16-19H,5-10,15,20-29H2,1-4H3,(H,36,37)(H,38,39)
InChIKeyAXVADFOCLGGPAJ-UHFFFAOYSA-N
XLogP5.41
TPSA122.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.89
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethylcarbamoyloxymethyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate?
The IUPAC name of diethylcarbamoyloxymethyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate (CID 11643179) is diethylcarbamoyloxymethyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate.
What is the SMILES notation for diethylcarbamoyloxymethyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate?
The canonical SMILES for diethylcarbamoyloxymethyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate is CCCN(CCC)CCCCN(CCC(=O)OCOC(=O)N(CC)CC)Cc1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1.
What is the InChIKey of diethylcarbamoyloxymethyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate?
The InChIKey is AXVADFOCLGGPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56N8O4/c1-5-20-40(21-6-2)22-9-10-23-41(24-15-34(44)46-29-47-35(45)43(7-3)8-4)25-30-11-13-31(14-12-30)26-42(27-32-36-16-17-37-32)28-33-38-18-19-39-33/h11-14,16-19H,5-10,15,20-29H2,1-4H3,(H,36,37)(H,38,39).
What are the key properties of diethylcarbamoyloxymethyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate?
diethylcarbamoyloxymethyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate has a molecular weight of 652.89 g/mol, XLogP of 5.41, 24 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethylcarbamoyloxymethyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate is sourced from PubChem (CID 11643179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).