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

C34H42ClN5O13S2 — CID 10985688

IUPAC2-[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
SMILESCC(C)(C)OC(=O)Oc1ccccc1N(CCN(CC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O)c1ccccc1OC(=O)OC(C)(C)C)CC(=O)O
InChIInChI=1S/C34H42ClN5O13S2/c1-33(2,3)52-31(44)50-25-13-9-7-11-23(25)39(19-29(41)38-22-17-21(35)27(54(36,46)47)18-28(22)55(37,48)49)15-16-40(20-30(42)43)24-12-8-10-14-26(24)51-32(45)53-34(4,5)6/h7-14,17-18H,15-16,19-20H2,1-6H3,(H,38,41)(H,42,43)(H2,36,46,47)(H2,37,48,49)
InChIKeyOZDIFHRMAKUHJQ-UHFFFAOYSA-N
MW828.32 g/mol
LogP4.30
Rot. Bonds14

About 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

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 (PubChem CID 10985688) has the molecular formula C34H42ClN5O13S2 and a molecular weight of 828.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID10985688
Molecular FormulaC34H42ClN5O13S2
Molecular Weight828.32 g/mol
Exact Mass827.19
IUPAC Name2-[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
SMILESCC(C)(C)OC(=O)Oc1ccccc1N(CCN(CC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O)c1ccccc1OC(=O)OC(C)(C)C)CC(=O)O
InChIInChI=1S/C34H42ClN5O13S2/c1-33(2,3)52-31(44)50-25-13-9-7-11-23(25)39(19-29(41)38-22-17-21(35)27(54(36,46)47)18-28(22)55(37,48)49)15-16-40(20-30(42)43)24-12-8-10-14-26(24)51-32(45)53-34(4,5)6/h7-14,17-18H,15-16,19-20H2,1-6H3,(H,38,41)(H,42,43)(H2,36,46,47)(H2,37,48,49)
InChIKeyOZDIFHRMAKUHJQ-UHFFFAOYSA-N
XLogP4.30
TPSA264.26 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.32
LogP ≤ 54.30
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-(5-chloro-2,4-disulfamoylanilino)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)Oc1ccccc1N(CCN(CC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O)c1ccccc1OC(=O)OC(C)(C)C)CC(=O)O.
What is the InChIKey of 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?
The InChIKey is OZDIFHRMAKUHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClN5O13S2/c1-33(2,3)52-31(44)50-25-13-9-7-11-23(25)39(19-29(41)38-22-17-21(35)27(54(36,46)47)18-28(22)55(37,48)49)15-16-40(20-30(42)43)24-12-8-10-14-26(24)51-32(45)53-34(4,5)6/h7-14,17-18H,15-16,19-20H2,1-6H3,(H,38,41)(H,42,43)(H2,36,46,47)(H2,37,48,49).
What are the key properties of 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?
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 has a molecular weight of 828.32 g/mol, XLogP of 4.30, 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-(5-chloro-2,4-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 10985688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).