2-[[[3,5-bis[(2-carboxyphenyl)methylamino]cyclohexyl]amino]methyl]benzoic acid

C30H33N3O6 — CID 102081252

IUPAC2-[[[3,5-bis[(2-carboxyphenyl)methylamino]cyclohexyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNC1CC(NCc2ccccc2C(=O)O)CC(NCc2ccccc2C(=O)O)C1
InChIInChI=1S/C30H33N3O6/c34-28(35)25-10-4-1-7-19(25)16-31-22-13-23(32-17-20-8-2-5-11-26(20)29(36)37)15-24(14-22)33-18-21-9-3-6-12-27(21)30(38)39/h1-12,22-24,31-33H,13-18H2,(H,34,35)(H,36,37)(H,38,39)
InChIKeyRMJQRMWHSQHJBV-UHFFFAOYSA-N
MW531.61 g/mol
LogP3.74
Rot. Bonds12

About 2-[[[3,5-bis[(2-carboxyphenyl)methylamino]cyclohexyl]amino]methyl]benzoic acid

2-[[[3,5-bis[(2-carboxyphenyl)methylamino]cyclohexyl]amino]methyl]benzoic acid (PubChem CID 102081252) has the molecular formula C30H33N3O6 and a molecular weight of 531.61 g/mol. Its IUPAC name is 2-[[[3,5-bis[(2-carboxyphenyl)methylamino]cyclohexyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[[3,5-bis[(2-carboxyphenyl)methylamino]cyclohexyl]amino]methyl]benzoic acid
PubChem CID102081252
Molecular FormulaC30H33N3O6
Molecular Weight531.61 g/mol
Exact Mass531.24
IUPAC Name2-[[[3,5-bis[(2-carboxyphenyl)methylamino]cyclohexyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNC1CC(NCc2ccccc2C(=O)O)CC(NCc2ccccc2C(=O)O)C1
InChIInChI=1S/C30H33N3O6/c34-28(35)25-10-4-1-7-19(25)16-31-22-13-23(32-17-20-8-2-5-11-26(20)29(36)37)15-24(14-22)33-18-21-9-3-6-12-27(21)30(38)39/h1-12,22-24,31-33H,13-18H2,(H,34,35)(H,36,37)(H,38,39)
InChIKeyRMJQRMWHSQHJBV-UHFFFAOYSA-N
XLogP3.74
TPSA147.99 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 53.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[[3,5-bis[(2-carboxyphenyl)methylamino]cyclohexyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

2-[[(3,5-dimethylcyclohexyl)amino]methyl]benzoic acid
CID 103254565
2-[(cyclohexylamino)methyl]benzoic acid
CID 17156908
2-[(cyclohexylamino)methyl]benzoic acid;hydrochloride
CID 17156907
2-[[(3,4-dimethylcyclohexyl)amino]methyl]benzoic acid
CID 103253362
2-[(oxolan-3-ylamino)methyl]benzoic acid
CID 103258434
2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoic acid
CID 103251979
2-[[(1-methyl-2-oxopyrrolidin-3-yl)amino]methyl]benzoic acid
CID 106257588
2-[[(2-oxo-3H-furan-3-yl)amino]methyl]benzoic acid
CID 175295049
2-[2-(cyclopentylamino)ethyl]benzoic acid
CID 82934034
2-[[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]benzoic acid;dihydrochloride
CID 122641273
2-[[[(3S)-2,6-dioxopiperidin-3-yl]amino]methyl]benzoic acid;hydrobromide
CID 162326587
2-[[[(3R)-2,6-dioxopiperidin-3-yl]amino]methyl]benzoic acid;hydrobromide
CID 162326588

Frequently Asked Questions

What is the IUPAC name of 2-[[[3,5-bis[(2-carboxyphenyl)methylamino]cyclohexyl]amino]methyl]benzoic acid?
The IUPAC name of 2-[[[3,5-bis[(2-carboxyphenyl)methylamino]cyclohexyl]amino]methyl]benzoic acid (CID 102081252) is 2-[[[3,5-bis[(2-carboxyphenyl)methylamino]cyclohexyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[[3,5-bis[(2-carboxyphenyl)methylamino]cyclohexyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-[[[3,5-bis[(2-carboxyphenyl)methylamino]cyclohexyl]amino]methyl]benzoic acid is O=C(O)c1ccccc1CNC1CC(NCc2ccccc2C(=O)O)CC(NCc2ccccc2C(=O)O)C1.
What is the InChIKey of 2-[[[3,5-bis[(2-carboxyphenyl)methylamino]cyclohexyl]amino]methyl]benzoic acid?
The InChIKey is RMJQRMWHSQHJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O6/c34-28(35)25-10-4-1-7-19(25)16-31-22-13-23(32-17-20-8-2-5-11-26(20)29(36)37)15-24(14-22)33-18-21-9-3-6-12-27(21)30(38)39/h1-12,22-24,31-33H,13-18H2,(H,34,35)(H,36,37)(H,38,39).
What are the key properties of 2-[[[3,5-bis[(2-carboxyphenyl)methylamino]cyclohexyl]amino]methyl]benzoic acid?
2-[[[3,5-bis[(2-carboxyphenyl)methylamino]cyclohexyl]amino]methyl]benzoic acid has a molecular weight of 531.61 g/mol, XLogP of 3.74, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3,5-bis[(2-carboxyphenyl)methylamino]cyclohexyl]amino]methyl]benzoic acid is sourced from PubChem (CID 102081252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).