2-[2-[[2-(hexylamino)-2-oxoethyl]-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid

C28H41N7O9S2 — CID 130449979

IUPAC2-[2-[[2-(hexylamino)-2-oxoethyl]-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid
SMILESCCCCCCNC(=O)CN(CCN(CC(=O)O)CC(=O)Nc1ccc(S(N)(=O)=O)cc1)CC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C28H41N7O9S2/c1-2-3-4-5-14-31-25(36)17-34(18-26(37)32-21-6-10-23(11-7-21)45(29,41)42)15-16-35(20-28(39)40)19-27(38)33-22-8-12-24(13-9-22)46(30,43)44/h6-13H,2-5,14-20H2,1H3,(H,31,36)(H,32,37)(H,33,38)(H,39,40)(H2,29,41,42)(H2,30,43,44)
InChIKeyNNOXGJWXTXIMLH-UHFFFAOYSA-N
MW683.81 g/mol
LogP-0.06
Rot. Bonds20

About 2-[2-[[2-(hexylamino)-2-oxoethyl]-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid

2-[2-[[2-(hexylamino)-2-oxoethyl]-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid (PubChem CID 130449979) has the molecular formula C28H41N7O9S2 and a molecular weight of 683.81 g/mol. Its IUPAC name is 2-[2-[[2-(hexylamino)-2-oxoethyl]-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(hexylamino)-2-oxoethyl]-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid
PubChem CID130449979
Molecular FormulaC28H41N7O9S2
Molecular Weight683.81 g/mol
Exact Mass683.24
IUPAC Name2-[2-[[2-(hexylamino)-2-oxoethyl]-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid
SMILESCCCCCCNC(=O)CN(CCN(CC(=O)O)CC(=O)Nc1ccc(S(N)(=O)=O)cc1)CC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C28H41N7O9S2/c1-2-3-4-5-14-31-25(36)17-34(18-26(37)32-21-6-10-23(11-7-21)45(29,41)42)15-16-35(20-28(39)40)19-27(38)33-22-8-12-24(13-9-22)46(30,43)44/h6-13H,2-5,14-20H2,1H3,(H,31,36)(H,32,37)(H,33,38)(H,39,40)(H2,29,41,42)(H2,30,43,44)
InChIKeyNNOXGJWXTXIMLH-UHFFFAOYSA-N
XLogP-0.06
TPSA251.40 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.81
LogP ≤ 5-0.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-[[2-(hexylamino)-2-oxoethyl]-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)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-[carboxymethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid;zinc
CID 56659116
2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 101102311
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(tridecylamino)ethyl]amino]ethyl]amino]acetic acid
CID 87241288
1-decyl-3-(4-sulfamoylphenyl)thiourea
CID 19651236
2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 101102313
2-[2-[carboxymethyl-[2-(dodecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopentadecyl)amino]ethyl]amino]acetic acid
CID 58283801
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[[2-(dodecylamino)-2-oxoethyl]-methylamino]ethyl]amino]acetic acid
CID 88945107
N-decyl-2-[2-[di(nonyl)amino]ethyl-nonylamino]acetamide
CID 137363672
3-[[2-(dimethylamino)-2-oxoethyl]-propylamino]-N-(4-sulfamoylphenyl)propanamide
CID 55911573
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
N-pentyl-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide
CID 109002541
2-[butyl(methylsulfonyl)amino]-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 113148292

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(hexylamino)-2-oxoethyl]-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[[2-(hexylamino)-2-oxoethyl]-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid (CID 130449979) is 2-[2-[[2-(hexylamino)-2-oxoethyl]-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[[2-(hexylamino)-2-oxoethyl]-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[[2-(hexylamino)-2-oxoethyl]-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid is CCCCCCNC(=O)CN(CCN(CC(=O)O)CC(=O)Nc1ccc(S(N)(=O)=O)cc1)CC(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-[2-[[2-(hexylamino)-2-oxoethyl]-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid?
The InChIKey is NNOXGJWXTXIMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N7O9S2/c1-2-3-4-5-14-31-25(36)17-34(18-26(37)32-21-6-10-23(11-7-21)45(29,41)42)15-16-35(20-28(39)40)19-27(38)33-22-8-12-24(13-9-22)46(30,43)44/h6-13H,2-5,14-20H2,1H3,(H,31,36)(H,32,37)(H,33,38)(H,39,40)(H2,29,41,42)(H2,30,43,44).
What are the key properties of 2-[2-[[2-(hexylamino)-2-oxoethyl]-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid?
2-[2-[[2-(hexylamino)-2-oxoethyl]-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid has a molecular weight of 683.81 g/mol, XLogP of -0.06, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(hexylamino)-2-oxoethyl]-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]ethyl-[2-oxo-2-(4-sulfamoylanilino)ethyl]amino]acetic acid is sourced from PubChem (CID 130449979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).