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

C34H41ClN4O11S — CID 11967085

About 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

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 (PubChem CID 11967085) has the molecular formula C34H41ClN4O11S and a molecular weight of 749.24 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 11967085
• Molecular Formula: C34H41ClN4O11S
• Molecular Weight: 749.24 g/mol
• Exact Mass: 748.22
• IUPAC Name: 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
• SMILES: CC(C)(C)OC(=O)Oc1ccccc1N(CCN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl)c1ccccc1OC(=O)OC(C)(C)C)CC(=O)O
• InChI: InChI=1S/C34H41ClN4O11S/c1-33(2,3)49-31(43)47-27-13-9-7-11-25(27)38(20-29(40)37-24-16-15-22(19-23(24)35)51(36,45)46)17-18-39(21-30(41)42)26-12-8-10-14-28(26)48-32(44)50-34(4,5)6/h7-16,19H,17-18,20-21H2,1-6H3,(H,37,40)(H,41,42)(H2,36,45,46)
• InChIKey: RCLKREZHNBLGBR-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 204.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.24
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)OC(=O)Oc1ccccc1N(CCN(CC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl)c1ccccc1OC(=O)OC(C)(C)C)CC(=O)O.

What is the InChIKey of 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?

The InChIKey is RCLKREZHNBLGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN4O11S/c1-33(2,3)49-31(43)47-27-13-9-7-11-25(27)38(20-29(40)37-24-16-15-22(19-23(24)35)51(36,45)46)17-18-39(21-30(41)42)26-12-8-10-14-28(26)48-32(44)50-34(4,5)6/h7-16,19H,17-18,20-21H2,1-6H3,(H,37,40)(H,41,42)(H2,36,45,46).

What are the key properties of 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?

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 has a molecular weight of 749.24 g/mol, XLogP of 5.65, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 11967085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).