2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]acetic acid

C29H45N7O2 — CID 23155407

IUPAC2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]acetic acid
SMILESCCCN(CCC)CCCCN(C)C(C(=O)O)c1ccc(CN(Cc2ncc[nH]2)C(C)c2ncc[nH]2)cc1
InChIInChI=1S/C29H45N7O2/c1-5-17-35(18-6-2)20-8-7-19-34(4)27(29(37)38)25-11-9-24(10-12-25)21-36(22-26-30-13-14-31-26)23(3)28-32-15-16-33-28/h9-16,23,27H,5-8,17-22H2,1-4H3,(H,30,31)(H,32,33)(H,37,38)
InChIKeyLXZPZSLTDVLTBV-UHFFFAOYSA-N
MW523.73 g/mol
LogP4.86
Rot. Bonds18

About 2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]acetic acid

2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]acetic acid (PubChem CID 23155407) has the molecular formula C29H45N7O2 and a molecular weight of 523.73 g/mol. Its IUPAC name is 2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]acetic acid
PubChem CID23155407
Molecular FormulaC29H45N7O2
Molecular Weight523.73 g/mol
Exact Mass523.36
IUPAC Name2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]acetic acid
SMILESCCCN(CCC)CCCCN(C)C(C(=O)O)c1ccc(CN(Cc2ncc[nH]2)C(C)c2ncc[nH]2)cc1
InChIInChI=1S/C29H45N7O2/c1-5-17-35(18-6-2)20-8-7-19-34(4)27(29(37)38)25-11-9-24(10-12-25)21-36(22-26-30-13-14-31-26)23(3)28-32-15-16-33-28/h9-16,23,27H,5-8,17-22H2,1-4H3,(H,30,31)(H,32,33)(H,37,38)
InChIKeyLXZPZSLTDVLTBV-UHFFFAOYSA-N
XLogP4.86
TPSA104.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.73
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[1H-imidazol-2-yl-[1-(3-phenylpropyl)tetrazol-5-yl]methyl]amino]-3-methylbutanoic acid
CID 155514411
(2S)-2-[[(1-benzyltetrazol-5-yl)-(1H-imidazol-2-yl)methyl]amino]-3-methylbutanoic acid
CID 155553144
methyl N-[(1R)-2-[(2S)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 59347627
[4-(1-cyano-1-methylethyl)phenyl][[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino]acetic acid
CID 72865905
(4-tert-butylphenyl){methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}acetic acid
CID 72932451
methyl 2-(3-cyanophenyl)-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]acetate
CID 75468443
(2R)-2-[methyl-[(5-methyl-1H-imidazol-2-yl)methyl]amino]-2-[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid
CID 97201313
(2R)-2-(4-tert-butylphenyl)-2-[methyl-[2-(2-methylimidazol-1-yl)ethyl]amino]acetic acid
CID 97208739
(2R)-2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(1H-imidazol-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 53967054
2-cyclohexyl-2-[3-(3-fluorophenyl)-4-[[4-[3-(1H-imidazol-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 70142394
(2S)-6-amino-2-[[3-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoyl]amino]hexanoic acid
CID 70302892
6-amino-2-[[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-[2-(1H-imidazol-2-yl)ethylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid
CID 175529672

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]acetic acid (CID 23155407) is 2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]acetic acid is CCCN(CCC)CCCCN(C)C(C(=O)O)c1ccc(CN(Cc2ncc[nH]2)C(C)c2ncc[nH]2)cc1.
What is the InChIKey of 2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]acetic acid?
The InChIKey is LXZPZSLTDVLTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N7O2/c1-5-17-35(18-6-2)20-8-7-19-34(4)27(29(37)38)25-11-9-24(10-12-25)21-36(22-26-30-13-14-31-26)23(3)28-32-15-16-33-28/h9-16,23,27H,5-8,17-22H2,1-4H3,(H,30,31)(H,32,33)(H,37,38).
What are the key properties of 2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]acetic acid?
2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]acetic acid has a molecular weight of 523.73 g/mol, XLogP of 4.86, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dipropylamino)butyl-methylamino]-2-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 23155407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).