2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl]amino]acetic acid

C23H36N4O9S — CID 10896875

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CCN(CC(=O)NCc1ccc(S(N)(=O)=O)cc1)C(=O)OC(C)(C)C)CC(=O)O
InChIInChI=1S/C23H36N4O9S/c1-22(2,3)35-20(31)26(11-12-27(15-19(29)30)21(32)36-23(4,5)6)14-18(28)25-13-16-7-9-17(10-8-16)37(24,33)34/h7-10H,11-15H2,1-6H3,(H,25,28)(H,29,30)(H2,24,33,34)
InChIKeyMBQZKRISIASMAV-UHFFFAOYSA-N
MW544.63 g/mol
LogP1.51
Rot. Bonds10

About 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl]amino]acetic acid

2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl]amino]acetic acid (PubChem CID 10896875) has the molecular formula C23H36N4O9S and a molecular weight of 544.63 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl]amino]acetic acid
PubChem CID10896875
Molecular FormulaC23H36N4O9S
Molecular Weight544.63 g/mol
Exact Mass544.22
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CCN(CC(=O)NCc1ccc(S(N)(=O)=O)cc1)C(=O)OC(C)(C)C)CC(=O)O
InChIInChI=1S/C23H36N4O9S/c1-22(2,3)35-20(31)26(11-12-27(15-19(29)30)21(32)36-23(4,5)6)14-18(28)25-13-16-7-9-17(10-8-16)37(24,33)34/h7-10H,11-15H2,1-6H3,(H,25,28)(H,29,30)(H2,24,33,34)
InChIKeyMBQZKRISIASMAV-UHFFFAOYSA-N
XLogP1.51
TPSA185.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.63
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl]amino]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-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl]amino]acetic acid
CID 11038734
2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 101102313
2-[2-[2-[2-[carboxymethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]acetic acid;zinc
CID 56669476
3-(tert-butylamino)-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 60850763
(2S)-2-amino-3,3-dimethyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 61148344
2-[carbamimidoyl(methyl)amino]-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 10637879
4-(2-methylphenyl)-4-oxo-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 110676266
2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 28561266
N-[(4-sulfamoylphenyl)methyl]pentanamide
CID 4162938
2-[(4-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39379328
2-methyl-2-(methylamino)-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 62834122
2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 39422832

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl]amino]acetic acid (CID 10896875) is 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl]amino]acetic acid is CC(C)(C)OC(=O)N(CCN(CC(=O)NCc1ccc(S(N)(=O)=O)cc1)C(=O)OC(C)(C)C)CC(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl]amino]acetic acid?
The InChIKey is MBQZKRISIASMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O9S/c1-22(2,3)35-20(31)26(11-12-27(15-19(29)30)21(32)36-23(4,5)6)14-18(28)25-13-16-7-9-17(10-8-16)37(24,33)34/h7-10H,11-15H2,1-6H3,(H,25,28)(H,29,30)(H2,24,33,34).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl]amino]acetic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl]amino]acetic acid has a molecular weight of 544.63 g/mol, XLogP of 1.51, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 10896875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).