5-(dipropylamino)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoic acid

C29H45N7O2 — CID 10436820

IUPAC5-(dipropylamino)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoic acid
SMILESCCCN(CCC)CCCC(C(=O)O)N(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIInChI=1S/C29H45N7O2/c1-5-16-35(17-6-2)18-7-8-26(29(37)38)34(4)20-24-9-11-25(12-10-24)21-36(22-27-30-13-14-31-27)23-28-32-15-19-33(28)3/h9-15,19,26H,5-8,16-18,20-23H2,1-4H3,(H,30,31)(H,37,38)
InChIKeyBWSMKGHXMYFQGB-UHFFFAOYSA-N
MW523.73 g/mol
LogP4.13
Rot. Bonds18

About 5-(dipropylamino)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoic acid

5-(dipropylamino)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoic acid (PubChem CID 10436820) has the molecular formula C29H45N7O2 and a molecular weight of 523.73 g/mol. Its IUPAC name is 5-(dipropylamino)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoic acid.

Molecular Properties

Compound Name5-(dipropylamino)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoic acid
PubChem CID10436820
Molecular FormulaC29H45N7O2
Molecular Weight523.73 g/mol
Exact Mass523.36
IUPAC Name5-(dipropylamino)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoic acid
SMILESCCCN(CCC)CCCC(C(=O)O)N(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIInChI=1S/C29H45N7O2/c1-5-16-35(17-6-2)18-7-8-26(29(37)38)34(4)20-24-9-11-25(12-10-24)21-36(22-27-30-13-14-31-27)23-28-32-15-19-33(28)3/h9-15,19,26H,5-8,16-18,20-23H2,1-4H3,(H,30,31)(H,37,38)
InChIKeyBWSMKGHXMYFQGB-UHFFFAOYSA-N
XLogP4.13
TPSA93.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.73
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(dipropylamino)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoic acid?
The IUPAC name of 5-(dipropylamino)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoic acid (CID 10436820) is 5-(dipropylamino)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoic acid.
What is the SMILES notation for 5-(dipropylamino)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoic acid?
The canonical SMILES for 5-(dipropylamino)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoic acid is CCCN(CCC)CCCC(C(=O)O)N(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.
What is the InChIKey of 5-(dipropylamino)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoic acid?
The InChIKey is BWSMKGHXMYFQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N7O2/c1-5-16-35(17-6-2)18-7-8-26(29(37)38)34(4)20-24-9-11-25(12-10-24)21-36(22-27-30-13-14-31-27)23-28-32-15-19-33(28)3/h9-15,19,26H,5-8,16-18,20-23H2,1-4H3,(H,30,31)(H,37,38).
What are the key properties of 5-(dipropylamino)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoic acid?
5-(dipropylamino)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoic acid has a molecular weight of 523.73 g/mol, XLogP of 4.13, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dipropylamino)-2-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]pentanoic acid is sourced from PubChem (CID 10436820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).