3-[3-[[2-(azepan-1-ylmethyl)imidazol-1-yl]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid;formic acid

C30H38N6O4 — CID 175854263

IUPAC3-[3-[[2-(azepan-1-ylmethyl)imidazol-1-yl]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid;formic acid
SMILESCc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2C)cc1Cn1ccnc1CN1CCCCCC1.O=CO
InChIInChI=1S/C29H36N6O2.CH2O2/c1-20-8-9-22(25(17-28(36)37)24-10-11-26-29(21(24)2)31-32-33(26)3)16-23(20)18-35-15-12-30-27(35)19-34-13-6-4-5-7-14-34;2-1-3/h8-12,15-16,25H,4-7,13-14,17-19H2,1-3H3,(H,36,37);1H,(H,2,3)
InChIKeyBWFCBNCPIVKRJS-UHFFFAOYSA-N
MW546.67 g/mol
LogP4.51
Rot. Bonds8

About 3-[3-[[2-(azepan-1-ylmethyl)imidazol-1-yl]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid;formic acid

3-[3-[[2-(azepan-1-ylmethyl)imidazol-1-yl]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid;formic acid (PubChem CID 175854263) has the molecular formula C30H38N6O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is 3-[3-[[2-(azepan-1-ylmethyl)imidazol-1-yl]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid;formic acid.

Molecular Properties

Compound Name3-[3-[[2-(azepan-1-ylmethyl)imidazol-1-yl]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid;formic acid
PubChem CID175854263
Molecular FormulaC30H38N6O4
Molecular Weight546.67 g/mol
Exact Mass546.30
IUPAC Name3-[3-[[2-(azepan-1-ylmethyl)imidazol-1-yl]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid;formic acid
SMILESCc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2C)cc1Cn1ccnc1CN1CCCCCC1.O=CO
InChIInChI=1S/C29H36N6O2.CH2O2/c1-20-8-9-22(25(17-28(36)37)24-10-11-26-29(21(24)2)31-32-33(26)3)16-23(20)18-35-15-12-30-27(35)19-34-13-6-4-5-7-14-34;2-1-3/h8-12,15-16,25H,4-7,13-14,17-19H2,1-3H3,(H,36,37);1H,(H,2,3)
InChIKeyBWFCBNCPIVKRJS-UHFFFAOYSA-N
XLogP4.51
TPSA126.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoic acid
CID 135123451
3-[3-(bromomethyl)-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid
CID 118170425
(3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[2-[(4-ethylpiperidin-1-yl)methyl]imidazol-1-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoate
CID 140880665
3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenyl]propanoic acid
CID 135167456
methyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate
CID 135163487
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid
CID 118169953
3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[(2,2,7-trimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]propanoic acid
CID 135149284
3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[(4-methyl-3,4-dihydropyrido[3,4-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propanoic acid
CID 123714426
3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[3,2-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]propanoic acid
CID 118170661
3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoic acid
CID 175164275
3-pyrrolidin-1-ylpropyl 3-[3-[(1,1-dihydroxy-5-methyl-3,4-dihydro-1λ4,2,5-benzothiadiazepin-2-yl)methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
CID 118170195
(3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-[[(2R)-7-oxo-2-(trifluoromethyl)-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl]methyl]phenyl]propanoic acid
CID 155065034

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(azepan-1-ylmethyl)imidazol-1-yl]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid;formic acid?
The IUPAC name of 3-[3-[[2-(azepan-1-ylmethyl)imidazol-1-yl]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid;formic acid (CID 175854263) is 3-[3-[[2-(azepan-1-ylmethyl)imidazol-1-yl]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid;formic acid.
What is the SMILES notation for 3-[3-[[2-(azepan-1-ylmethyl)imidazol-1-yl]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid;formic acid?
The canonical SMILES for 3-[3-[[2-(azepan-1-ylmethyl)imidazol-1-yl]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid;formic acid is Cc1ccc(C(CC(=O)O)c2ccc3c(nnn3C)c2C)cc1Cn1ccnc1CN1CCCCCC1.O=CO.
What is the InChIKey of 3-[3-[[2-(azepan-1-ylmethyl)imidazol-1-yl]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid;formic acid?
The InChIKey is BWFCBNCPIVKRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O2.CH2O2/c1-20-8-9-22(25(17-28(36)37)24-10-11-26-29(21(24)2)31-32-33(26)3)16-23(20)18-35-15-12-30-27(35)19-34-13-6-4-5-7-14-34;2-1-3/h8-12,15-16,25H,4-7,13-14,17-19H2,1-3H3,(H,36,37);1H,(H,2,3).
What are the key properties of 3-[3-[[2-(azepan-1-ylmethyl)imidazol-1-yl]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid;formic acid?
3-[3-[[2-(azepan-1-ylmethyl)imidazol-1-yl]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid;formic acid has a molecular weight of 546.67 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(azepan-1-ylmethyl)imidazol-1-yl]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoic acid;formic acid is sourced from PubChem (CID 175854263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).