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

C30H47N7O2 — CID 11570135

IUPACmethyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate
SMILESCCCN(CCC)CCCCN(CCC(=O)OC)Cc1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1
InChIInChI=1S/C30H47N7O2/c1-4-17-35(18-5-2)19-6-7-20-36(21-12-30(38)39-3)22-26-8-10-27(11-9-26)23-37(24-28-31-13-14-32-28)25-29-33-15-16-34-29/h8-11,13-16H,4-7,12,17-25H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyCNYSCJLONZKEDS-UHFFFAOYSA-N
MW537.75 g/mol
LogP4.60
Rot. Bonds20

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

methyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate (PubChem CID 11570135) has the molecular formula C30H47N7O2 and a molecular weight of 537.75 g/mol. Its IUPAC name is methyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate
PubChem CID11570135
Molecular FormulaC30H47N7O2
Molecular Weight537.75 g/mol
Exact Mass537.38
IUPAC Namemethyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate
SMILESCCCN(CCC)CCCCN(CCC(=O)OC)Cc1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1
InChIInChI=1S/C30H47N7O2/c1-4-17-35(18-5-2)19-6-7-20-36(21-12-30(38)39-3)22-26-8-10-27(11-9-26)23-37(24-28-31-13-14-32-28)25-29-33-15-16-34-29/h8-11,13-16H,4-7,12,17-25H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyCNYSCJLONZKEDS-UHFFFAOYSA-N
XLogP4.60
TPSA93.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.75
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate (CID 11570135) is methyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate is CCCN(CCC)CCCCN(CCC(=O)OC)Cc1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1.
What is the InChIKey of methyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate?
The InChIKey is CNYSCJLONZKEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N7O2/c1-4-17-35(18-5-2)19-6-7-20-36(21-12-30(38)39-3)22-26-8-10-27(11-9-26)23-37(24-28-31-13-14-32-28)25-29-33-15-16-34-29/h8-11,13-16H,4-7,12,17-25H2,1-3H3,(H,31,32)(H,33,34).
What are the key properties of methyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate?
methyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate has a molecular weight of 537.75 g/mol, XLogP of 4.60, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[[bis(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]propanoate is sourced from PubChem (CID 11570135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).