2-[[3-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]-2-pyridinyl]amino]acetic acid

C24H30N4O2 — CID 59443560

IUPAC2-[[3-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]-2-pyridinyl]amino]acetic acid
SMILESCCC(C)(C)Cc1cnc(CCc2ccc(-c3cccnc3NCC(=O)O)cc2)[nH]1
InChIInChI=1S/C24H30N4O2/c1-4-24(2,3)14-19-15-26-21(28-19)12-9-17-7-10-18(11-8-17)20-6-5-13-25-23(20)27-16-22(29)30/h5-8,10-11,13,15H,4,9,12,14,16H2,1-3H3,(H,25,27)(H,26,28)(H,29,30)
InChIKeyMPPPPVNAXPUVDA-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.73
Rot. Bonds10

About 2-[[3-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]-2-pyridinyl]amino]acetic acid

2-[[3-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]-2-pyridinyl]amino]acetic acid (PubChem CID 59443560) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[[3-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]-2-pyridinyl]amino]acetic acid
PubChem CID59443560
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name2-[[3-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]-2-pyridinyl]amino]acetic acid
SMILESCCC(C)(C)Cc1cnc(CCc2ccc(-c3cccnc3NCC(=O)O)cc2)[nH]1
InChIInChI=1S/C24H30N4O2/c1-4-24(2,3)14-19-15-26-21(28-19)12-9-17-7-10-18(11-8-17)20-6-5-13-25-23(20)27-16-22(29)30/h5-8,10-11,13,15H,4,9,12,14,16H2,1-3H3,(H,25,27)(H,26,28)(H,29,30)
InChIKeyMPPPPVNAXPUVDA-UHFFFAOYSA-N
XLogP4.73
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[3-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]-2-pyridinyl]amino]acetic acid (CID 59443560) is 2-[[3-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]-2-pyridinyl]amino]acetic acid is CCC(C)(C)Cc1cnc(CCc2ccc(-c3cccnc3NCC(=O)O)cc2)[nH]1.
What is the InChIKey of 2-[[3-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is MPPPPVNAXPUVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-4-24(2,3)14-19-15-26-21(28-19)12-9-17-7-10-18(11-8-17)20-6-5-13-25-23(20)27-16-22(29)30/h5-8,10-11,13,15H,4,9,12,14,16H2,1-3H3,(H,25,27)(H,26,28)(H,29,30).
What are the key properties of 2-[[3-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]-2-pyridinyl]amino]acetic acid?
2-[[3-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 406.53 g/mol, XLogP of 4.73, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 59443560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).