2-[[(1S)-1-carboxy-1-iodo-4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]butyl]carbamoylamino]-6-[(3-iodobenzoyl)amino]hexanoic acid

C27H33I2N5O9S — CID 67421340

IUPAC2-[[(1S)-1-carboxy-1-iodo-4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]butyl]carbamoylamino]-6-[(3-iodobenzoyl)amino]hexanoic acid
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CC[C@@](I)(NC(=O)NC(CCCCNC(=O)c2cccc(I)c2)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C27H33I2N5O9S/c28-19-5-3-4-18(16-19)23(36)32-14-2-1-6-21(24(37)38)33-26(41)34-27(29,25(39)40)13-11-22(35)31-15-12-17-7-9-20(10-8-17)44(30,42)43/h3-5,7-10,16,21H,1-2,6,11-15H2,(H,31,35)(H,32,36)(H,37,38)(H,39,40)(H2,30,42,43)(H2,33,34,41)/t21?,27-/m1/s1
InChIKeyUOJLAOPJQBKNEQ-IAIRZMIISA-N
MW857.46 g/mol
LogP1.95
Rot. Bonds17

About 2-[[(1S)-1-carboxy-1-iodo-4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]butyl]carbamoylamino]-6-[(3-iodobenzoyl)amino]hexanoic acid

2-[[(1S)-1-carboxy-1-iodo-4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]butyl]carbamoylamino]-6-[(3-iodobenzoyl)amino]hexanoic acid (PubChem CID 67421340) has the molecular formula C27H33I2N5O9S and a molecular weight of 857.46 g/mol. Its IUPAC name is 2-[[(1S)-1-carboxy-1-iodo-4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]butyl]carbamoylamino]-6-[(3-iodobenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name2-[[(1S)-1-carboxy-1-iodo-4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]butyl]carbamoylamino]-6-[(3-iodobenzoyl)amino]hexanoic acid
PubChem CID67421340
Molecular FormulaC27H33I2N5O9S
Molecular Weight857.46 g/mol
Exact Mass857.01
IUPAC Name2-[[(1S)-1-carboxy-1-iodo-4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]butyl]carbamoylamino]-6-[(3-iodobenzoyl)amino]hexanoic acid
SMILESNS(=O)(=O)c1ccc(CCNC(=O)CC[C@@](I)(NC(=O)NC(CCCCNC(=O)c2cccc(I)c2)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C27H33I2N5O9S/c28-19-5-3-4-18(16-19)23(36)32-14-2-1-6-21(24(37)38)33-26(41)34-27(29,25(39)40)13-11-22(35)31-15-12-17-7-9-20(10-8-17)44(30,42)43/h3-5,7-10,16,21H,1-2,6,11-15H2,(H,31,35)(H,32,36)(H,37,38)(H,39,40)(H2,30,42,43)(H2,33,34,41)/t21?,27-/m1/s1
InChIKeyUOJLAOPJQBKNEQ-IAIRZMIISA-N
XLogP1.95
TPSA234.09 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.46
LogP ≤ 51.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-[[(1S)-1-carboxy-1-iodo-4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]butyl]carbamoylamino]-6-[(3-iodobenzoyl)amino]hexanoic acid with MolForge

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Related Compounds

tert-butyl 6-[(3-iodobenzoyl)amino]-2-[[1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-(4-sulfamoylanilino)pentan-2-yl]carbamoylamino]hexanoate
CID 67428891
4-[2-[(3-iodobenzoyl)amino]ethyl]benzoic acid
CID 43233757
(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[4-[(3-iodobenzoyl)amino]butanoylamino]hexanoic acid
CID 72713622
3-amino-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 6420184
N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl]benzamide
CID 2566678
3-(2-methylpropanoylamino)-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 1308646
3-amino-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 10707262
3-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 670722
3-pyrrol-1-yl-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 27538652
N-[2-(4-chlorophenyl)ethyl]-3-iodobenzamide
CID 9217649
4-methyl-N-[2-(4-sulfamoylphenyl)ethyl]pentanamide
CID 35156747
1-(4-phenylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 118398414

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-carboxy-1-iodo-4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]butyl]carbamoylamino]-6-[(3-iodobenzoyl)amino]hexanoic acid?
The IUPAC name of 2-[[(1S)-1-carboxy-1-iodo-4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]butyl]carbamoylamino]-6-[(3-iodobenzoyl)amino]hexanoic acid (CID 67421340) is 2-[[(1S)-1-carboxy-1-iodo-4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]butyl]carbamoylamino]-6-[(3-iodobenzoyl)amino]hexanoic acid.
What is the SMILES notation for 2-[[(1S)-1-carboxy-1-iodo-4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]butyl]carbamoylamino]-6-[(3-iodobenzoyl)amino]hexanoic acid?
The canonical SMILES for 2-[[(1S)-1-carboxy-1-iodo-4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]butyl]carbamoylamino]-6-[(3-iodobenzoyl)amino]hexanoic acid is NS(=O)(=O)c1ccc(CCNC(=O)CC[C@@](I)(NC(=O)NC(CCCCNC(=O)c2cccc(I)c2)C(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[[(1S)-1-carboxy-1-iodo-4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]butyl]carbamoylamino]-6-[(3-iodobenzoyl)amino]hexanoic acid?
The InChIKey is UOJLAOPJQBKNEQ-IAIRZMIISA-N. The full InChI is InChI=1S/C27H33I2N5O9S/c28-19-5-3-4-18(16-19)23(36)32-14-2-1-6-21(24(37)38)33-26(41)34-27(29,25(39)40)13-11-22(35)31-15-12-17-7-9-20(10-8-17)44(30,42)43/h3-5,7-10,16,21H,1-2,6,11-15H2,(H,31,35)(H,32,36)(H,37,38)(H,39,40)(H2,30,42,43)(H2,33,34,41)/t21?,27-/m1/s1.
What are the key properties of 2-[[(1S)-1-carboxy-1-iodo-4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]butyl]carbamoylamino]-6-[(3-iodobenzoyl)amino]hexanoic acid?
2-[[(1S)-1-carboxy-1-iodo-4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]butyl]carbamoylamino]-6-[(3-iodobenzoyl)amino]hexanoic acid has a molecular weight of 857.46 g/mol, XLogP of 1.95, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-carboxy-1-iodo-4-oxo-4-[2-(4-sulfamoylphenyl)ethylamino]butyl]carbamoylamino]-6-[(3-iodobenzoyl)amino]hexanoic acid is sourced from PubChem (CID 67421340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).