2-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid

C24H30N4O8S — CID 171527444

IUPAC2-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)Nc1ccc(S(=O)(=O)O)cc1)C1CCCCC1N(CC(=O)O)Cc1ccccn1
InChIInChI=1S/C24H30N4O8S/c29-22(26-17-8-10-19(11-9-17)37(34,35)36)14-28(16-24(32)33)21-7-2-1-6-20(21)27(15-23(30)31)13-18-5-3-4-12-25-18/h3-5,8-12,20-21H,1-2,6-7,13-16H2,(H,26,29)(H,30,31)(H,32,33)(H,34,35,36)
InChIKeyATGGOPZMASJDLA-UHFFFAOYSA-N
MW534.59 g/mol
LogP1.55
Rot. Bonds12

About 2-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid

2-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid (PubChem CID 171527444) has the molecular formula C24H30N4O8S and a molecular weight of 534.59 g/mol. Its IUPAC name is 2-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid
PubChem CID171527444
Molecular FormulaC24H30N4O8S
Molecular Weight534.59 g/mol
Exact Mass534.18
IUPAC Name2-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)Nc1ccc(S(=O)(=O)O)cc1)C1CCCCC1N(CC(=O)O)Cc1ccccn1
InChIInChI=1S/C24H30N4O8S/c29-22(26-17-8-10-19(11-9-17)37(34,35)36)14-28(16-24(32)33)21-7-2-1-6-20(21)27(15-23(30)31)13-18-5-3-4-12-25-18/h3-5,8-12,20-21H,1-2,6-7,13-16H2,(H,26,29)(H,30,31)(H,32,33)(H,34,35,36)
InChIKeyATGGOPZMASJDLA-UHFFFAOYSA-N
XLogP1.55
TPSA177.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid with MolForge

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Related Compounds

2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 176507613
3-[[2-[[2-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetyl]amino]-5-(trifluoromethyl)benzoic acid
CID 171527506
2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-(4-ethoxyanilino)-2-oxoethyl]amino]acetic acid
CID 162361946
N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-2-[methyl(2-pyridin-2-ylethyl)amino]acetamide
CID 112799751
1-N-benzyl-1-N,2-N,2-N-tris(pyridin-2-ylmethyl)cyclohexane-1,2-diamine
CID 91027062
N-(4-chlorophenyl)-2-[methylsulfonyl(pyridin-2-ylmethyl)amino]acetamide
CID 113151514
2-[[(1S)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]-6-methyl-5-oxoheptanoic acid;2-[carboxymethyl-[(2S)-2-[carboxymethyl(pyridin-2-ylmethyl)amino]cyclohexyl]amino]-6-methyl-5-oxoheptanoic acid;bis(manganese(2+));propane
CID 162280673
2-[carboxymethyl-[(1S,2S)-2-[[2-(4-ethoxyanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]cyclohexyl]amino]acetic acid
CID 174196771
4-methyl-N-[2-[[(1R,2R)-2-[2-[(4-methylphenyl)sulfonylamino]ethyl-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]ethyl]benzenesulfonamide
CID 101423322
2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]amino]acetic acid
CID 137390635
2-[cyclopentyl(2-pyridin-2-ylethyl)amino]acetic acid
CID 60892049
carbanide;2-[[(1S)-2-[carboxymethyl-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]iminoethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid;iron(4+);methanidyloxidanium
CID 171527512

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid (CID 171527444) is 2-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid is O=C(O)CN(CC(=O)Nc1ccc(S(=O)(=O)O)cc1)C1CCCCC1N(CC(=O)O)Cc1ccccn1.
What is the InChIKey of 2-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid?
The InChIKey is ATGGOPZMASJDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O8S/c29-22(26-17-8-10-19(11-9-17)37(34,35)36)14-28(16-24(32)33)21-7-2-1-6-20(21)27(15-23(30)31)13-18-5-3-4-12-25-18/h3-5,8-12,20-21H,1-2,6-7,13-16H2,(H,26,29)(H,30,31)(H,32,33)(H,34,35,36).
What are the key properties of 2-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid?
2-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid has a molecular weight of 534.59 g/mol, XLogP of 1.55, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[carboxymethyl-[2-oxo-2-(4-sulfoanilino)ethyl]amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid is sourced from PubChem (CID 171527444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).