2-[N-[2-[N-[2-(2,3-dichloro-4,6-disulfamoylanilino)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]acetic acid

C34H41Cl2N5O13S2 — CID 11125770

IUPAC2-[N-[2-[N-[2-(2,3-dichloro-4,6-disulfamoylanilino)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]acetic acid
SMILESCC(C)(C)OC(=O)Oc1ccccc1N(CCN(CC(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl)c1ccccc1OC(=O)OC(C)(C)C)CC(=O)O
InChIInChI=1S/C34H41Cl2N5O13S2/c1-33(2,3)53-31(45)51-22-13-9-7-11-20(22)40(18-26(42)39-30-25(56(38,49)50)17-24(55(37,47)48)28(35)29(30)36)15-16-41(19-27(43)44)21-12-8-10-14-23(21)52-32(46)54-34(4,5)6/h7-14,17H,15-16,18-19H2,1-6H3,(H,39,42)(H,43,44)(H2,37,47,48)(H2,38,49,50)
InChIKeyDPXBZSAOXAPJDN-UHFFFAOYSA-N
MW862.76 g/mol
LogP4.95
Rot. Bonds14

About 2-[N-[2-[N-[2-(2,3-dichloro-4,6-disulfamoylanilino)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]acetic acid

2-[N-[2-[N-[2-(2,3-dichloro-4,6-disulfamoylanilino)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]acetic acid (PubChem CID 11125770) has the molecular formula C34H41Cl2N5O13S2 and a molecular weight of 862.76 g/mol. Its IUPAC name is 2-[N-[2-[N-[2-(2,3-dichloro-4,6-disulfamoylanilino)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]acetic acid.

Molecular Properties

Compound Name2-[N-[2-[N-[2-(2,3-dichloro-4,6-disulfamoylanilino)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]acetic acid
PubChem CID11125770
Molecular FormulaC34H41Cl2N5O13S2
Molecular Weight862.76 g/mol
Exact Mass861.15
IUPAC Name2-[N-[2-[N-[2-(2,3-dichloro-4,6-disulfamoylanilino)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]acetic acid
SMILESCC(C)(C)OC(=O)Oc1ccccc1N(CCN(CC(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl)c1ccccc1OC(=O)OC(C)(C)C)CC(=O)O
InChIInChI=1S/C34H41Cl2N5O13S2/c1-33(2,3)53-31(45)51-22-13-9-7-11-20(22)40(18-26(42)39-30-25(56(38,49)50)17-24(55(37,47)48)28(35)29(30)36)15-16-41(19-27(43)44)21-12-8-10-14-23(21)52-32(46)54-34(4,5)6/h7-14,17H,15-16,18-19H2,1-6H3,(H,39,42)(H,43,44)(H2,37,47,48)(H2,38,49,50)
InChIKeyDPXBZSAOXAPJDN-UHFFFAOYSA-N
XLogP4.95
TPSA264.26 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.76
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[N-[2-[N-[2-(2,3-dichloro-4,6-disulfamoylanilino)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[{2-[[(2,3-Dichloro-4,6-disulfamoyl-phenylcarbamoyl)-methyl]-(2-hydroxy-phenyl)-amino]-ethyl}-(2-hydroxy-phenyl)-amino]-acetic acid
CID 10876077
2-[N-[2-[N-[2-(5-chloro-2,4-disulfamoylanilino)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]acetic acid
CID 10985688
2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-oxo-2-(2-sulfamoylanilino)ethyl]anilino]ethyl]anilino]acetic acid
CID 11828656
2-[N-[2-[N-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]acetic acid
CID 11967085

Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-[N-[2-(2,3-dichloro-4,6-disulfamoylanilino)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]acetic acid?
The IUPAC name of 2-[N-[2-[N-[2-(2,3-dichloro-4,6-disulfamoylanilino)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]acetic acid (CID 11125770) is 2-[N-[2-[N-[2-(2,3-dichloro-4,6-disulfamoylanilino)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]acetic acid.
What is the SMILES notation for 2-[N-[2-[N-[2-(2,3-dichloro-4,6-disulfamoylanilino)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]acetic acid?
The canonical SMILES for 2-[N-[2-[N-[2-(2,3-dichloro-4,6-disulfamoylanilino)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]acetic acid is CC(C)(C)OC(=O)Oc1ccccc1N(CCN(CC(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl)c1ccccc1OC(=O)OC(C)(C)C)CC(=O)O.
What is the InChIKey of 2-[N-[2-[N-[2-(2,3-dichloro-4,6-disulfamoylanilino)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]acetic acid?
The InChIKey is DPXBZSAOXAPJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41Cl2N5O13S2/c1-33(2,3)53-31(45)51-22-13-9-7-11-20(22)40(18-26(42)39-30-25(56(38,49)50)17-24(55(37,47)48)28(35)29(30)36)15-16-41(19-27(43)44)21-12-8-10-14-23(21)52-32(46)54-34(4,5)6/h7-14,17H,15-16,18-19H2,1-6H3,(H,39,42)(H,43,44)(H2,37,47,48)(H2,38,49,50).
What are the key properties of 2-[N-[2-[N-[2-(2,3-dichloro-4,6-disulfamoylanilino)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]acetic acid?
2-[N-[2-[N-[2-(2,3-dichloro-4,6-disulfamoylanilino)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]acetic acid has a molecular weight of 862.76 g/mol, XLogP of 4.95, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-[N-[2-(2,3-dichloro-4,6-disulfamoylanilino)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]acetic acid is sourced from PubChem (CID 11125770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).