4-[[[8-[[4-(2-methylpropanoyl)phenyl]methylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]methyl]benzoic acid

C33H52N8O3 — CID 177124270

IUPAC4-[[[8-[[4-(2-methylpropanoyl)phenyl]methylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]methyl]benzoic acid
SMILESCC(C)C(=O)c1ccc(CNC23CNCCNCC(NCc4ccc(C(=O)O)cc4)(CNCCNC2)CNCCNC3)cc1
InChIInChI=1S/C33H52N8O3/c1-25(2)30(42)28-7-3-26(4-8-28)17-40-32-19-34-11-14-37-22-33(23-38-15-12-35-20-32,24-39-16-13-36-21-32)41-18-27-5-9-29(10-6-27)31(43)44/h3-10,25,34-41H,11-24H2,1-2H3,(H,43,44)
InChIKeyIYOQQFHDMLCPTG-UHFFFAOYSA-N
MW608.83 g/mol
LogP0.15
Rot. Bonds9

About 4-[[[8-[[4-(2-methylpropanoyl)phenyl]methylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]methyl]benzoic acid

4-[[[8-[[4-(2-methylpropanoyl)phenyl]methylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]methyl]benzoic acid (PubChem CID 177124270) has the molecular formula C33H52N8O3 and a molecular weight of 608.83 g/mol. Its IUPAC name is 4-[[[8-[[4-(2-methylpropanoyl)phenyl]methylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[8-[[4-(2-methylpropanoyl)phenyl]methylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]methyl]benzoic acid
PubChem CID177124270
Molecular FormulaC33H52N8O3
Molecular Weight608.83 g/mol
Exact Mass608.42
IUPAC Name4-[[[8-[[4-(2-methylpropanoyl)phenyl]methylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]methyl]benzoic acid
SMILESCC(C)C(=O)c1ccc(CNC23CNCCNCC(NCc4ccc(C(=O)O)cc4)(CNCCNC2)CNCCNC3)cc1
InChIInChI=1S/C33H52N8O3/c1-25(2)30(42)28-7-3-26(4-8-28)17-40-32-19-34-11-14-37-22-33(23-38-15-12-35-20-32,24-39-16-13-36-21-32)41-18-27-5-9-29(10-6-27)31(43)44/h3-10,25,34-41H,11-24H2,1-2H3,(H,43,44)
InChIKeyIYOQQFHDMLCPTG-UHFFFAOYSA-N
XLogP0.15
TPSA150.61 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.83
LogP ≤ 50.15
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Analyze 4-[[[8-[[4-(2-methylpropanoyl)phenyl]methylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]methyl]benzoic acid with MolForge

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Related Compounds

methyl 4-[[(8-amino-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl)amino]methyl]benzoate
CID 68635022
4-[[2-(azetidin-3-yl)propanoylamino]methyl]benzoic acid
CID 116676938
4-[[(2-methylpiperidine-2-carbonyl)amino]methyl]benzoic acid
CID 104596566
4-[[(4-ethylpiperidine-4-carbonyl)amino]methyl]benzoic acid
CID 63128895
4-[[(1-methylcyclopentyl)carbamoylamino]methyl]benzoic acid
CID 64686468
4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid
CID 124594633
4-[(1-cyclopropylpropan-2-ylcarbamoylamino)methyl]benzoic acid
CID 63996546
4-[[(4-ethyloxan-4-yl)amino]methyl]benzoic acid
CID 167827793
4-[[[(2R)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122020873
4-[[[(2S)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122020693
methane;4-(methylaminomethyl)benzoic acid
CID 159753139
3-methyl-1-[4-(2-methylpropanoyl)phenyl]butan-2-one
CID 135216998

Frequently Asked Questions

What is the IUPAC name of 4-[[[8-[[4-(2-methylpropanoyl)phenyl]methylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[8-[[4-(2-methylpropanoyl)phenyl]methylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]methyl]benzoic acid (CID 177124270) is 4-[[[8-[[4-(2-methylpropanoyl)phenyl]methylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[8-[[4-(2-methylpropanoyl)phenyl]methylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[8-[[4-(2-methylpropanoyl)phenyl]methylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]methyl]benzoic acid is CC(C)C(=O)c1ccc(CNC23CNCCNCC(NCc4ccc(C(=O)O)cc4)(CNCCNC2)CNCCNC3)cc1.
What is the InChIKey of 4-[[[8-[[4-(2-methylpropanoyl)phenyl]methylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]methyl]benzoic acid?
The InChIKey is IYOQQFHDMLCPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N8O3/c1-25(2)30(42)28-7-3-26(4-8-28)17-40-32-19-34-11-14-37-22-33(23-38-15-12-35-20-32,24-39-16-13-36-21-32)41-18-27-5-9-29(10-6-27)31(43)44/h3-10,25,34-41H,11-24H2,1-2H3,(H,43,44).
What are the key properties of 4-[[[8-[[4-(2-methylpropanoyl)phenyl]methylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]methyl]benzoic acid?
4-[[[8-[[4-(2-methylpropanoyl)phenyl]methylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]methyl]benzoic acid has a molecular weight of 608.83 g/mol, XLogP of 0.15, 9 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[8-[[4-(2-methylpropanoyl)phenyl]methylamino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 177124270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).