3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoic acid

C30H47N7O2 — CID 11591930

IUPAC3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoic acid
SMILESCCCN(CCC)CCCCN(CCC(=O)O)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIInChI=1S/C30H47N7O2/c1-4-16-35(17-5-2)18-6-7-19-36(20-12-30(38)39)22-26-8-10-27(11-9-26)23-37(24-28-31-13-14-32-28)25-29-33-15-21-34(29)3/h8-11,13-15,21H,4-7,12,16-20,22-25H2,1-3H3,(H,31,32)(H,38,39)
InChIKeyFCISHAUCAFRFDC-UHFFFAOYSA-N
MW537.75 g/mol
LogP4.52
Rot. Bonds20

About 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoic acid

3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoic acid (PubChem CID 11591930) has the molecular formula C30H47N7O2 and a molecular weight of 537.75 g/mol. Its IUPAC name is 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoic acid
PubChem CID11591930
Molecular FormulaC30H47N7O2
Molecular Weight537.75 g/mol
Exact Mass537.38
IUPAC Name3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoic acid
SMILESCCCN(CCC)CCCCN(CCC(=O)O)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIInChI=1S/C30H47N7O2/c1-4-16-35(17-5-2)18-6-7-19-36(20-12-30(38)39)22-26-8-10-27(11-9-26)23-37(24-28-31-13-14-32-28)25-29-33-15-21-34(29)3/h8-11,13-15,21H,4-7,12,16-20,22-25H2,1-3H3,(H,31,32)(H,38,39)
InChIKeyFCISHAUCAFRFDC-UHFFFAOYSA-N
XLogP4.52
TPSA93.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.75
LogP ≤ 54.52
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 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoic acid?
The IUPAC name of 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoic acid (CID 11591930) is 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoic acid?
The canonical SMILES for 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoic acid is CCCN(CCC)CCCCN(CCC(=O)O)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.
What is the InChIKey of 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoic acid?
The InChIKey is FCISHAUCAFRFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N7O2/c1-4-16-35(17-5-2)18-6-7-19-36(20-12-30(38)39)22-26-8-10-27(11-9-26)23-37(24-28-31-13-14-32-28)25-29-33-15-21-34(29)3/h8-11,13-15,21H,4-7,12,16-20,22-25H2,1-3H3,(H,31,32)(H,38,39).
What are the key properties of 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoic acid?
3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoic acid has a molecular weight of 537.75 g/mol, XLogP of 4.52, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoic acid is sourced from PubChem (CID 11591930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).