(2S)-2-[[(2S)-4-carboxy-1-(4-iodoanilino)-1-oxobutan-2-yl]carbamoylamino]-6-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid

C25H31IN6O8S2 — CID 89061903

About (2S)-2-[[(2S)-4-carboxy-1-(4-iodoanilino)-1-oxobutan-2-yl]carbamoylamino]-6-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid

(2S)-2-[[(2S)-4-carboxy-1-(4-iodoanilino)-1-oxobutan-2-yl]carbamoylamino]-6-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid (PubChem CID 89061903) has the molecular formula C25H31IN6O8S2 and a molecular weight of 734.60 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-carboxy-1-(4-iodoanilino)-1-oxobutan-2-yl]carbamoylamino]-6-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-carboxy-1-(4-iodoanilino)-1-oxobutan-2-yl]carbamoylamino]-6-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid
• PubChem CID: 89061903
• Molecular Formula: C25H31IN6O8S2
• Molecular Weight: 734.60 g/mol
• Exact Mass: 734.07
• IUPAC Name: (2S)-2-[[(2S)-4-carboxy-1-(4-iodoanilino)-1-oxobutan-2-yl]carbamoylamino]-6-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid
• SMILES: NS(=O)(=O)c1ccc(NC(=S)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)Nc2ccc(I)cc2)C(=O)O)cc1
• InChI: InChI=1S/C25H31IN6O8S2/c26-15-4-6-16(7-5-15)29-22(35)19(12-13-21(33)34)31-24(38)32-20(23(36)37)3-1-2-14-28-25(41)30-17-8-10-18(11-9-17)42(27,39)40/h4-11,19-20H,1-3,12-14H2,(H,29,35)(H,33,34)(H,36,37)(H2,27,39,40)(H2,28,30,41)(H2,31,32,38)/t19-,20-/m0/s1
• InChIKey: APMYKYORLYCMJO-PMACEKPBSA-N
• XLogP: 2.02
• TPSA: 229.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.60
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-carboxy-1-(4-iodoanilino)-1-oxobutan-2-yl]carbamoylamino]-6-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid?

The IUPAC name of (2S)-2-[[(2S)-4-carboxy-1-(4-iodoanilino)-1-oxobutan-2-yl]carbamoylamino]-6-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid (CID 89061903) is (2S)-2-[[(2S)-4-carboxy-1-(4-iodoanilino)-1-oxobutan-2-yl]carbamoylamino]-6-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-4-carboxy-1-(4-iodoanilino)-1-oxobutan-2-yl]carbamoylamino]-6-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-4-carboxy-1-(4-iodoanilino)-1-oxobutan-2-yl]carbamoylamino]-6-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid is NS(=O)(=O)c1ccc(NC(=S)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)Nc2ccc(I)cc2)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[[(2S)-4-carboxy-1-(4-iodoanilino)-1-oxobutan-2-yl]carbamoylamino]-6-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid?

The InChIKey is APMYKYORLYCMJO-PMACEKPBSA-N. The full InChI is InChI=1S/C25H31IN6O8S2/c26-15-4-6-16(7-5-15)29-22(35)19(12-13-21(33)34)31-24(38)32-20(23(36)37)3-1-2-14-28-25(41)30-17-8-10-18(11-9-17)42(27,39)40/h4-11,19-20H,1-3,12-14H2,(H,29,35)(H,33,34)(H,36,37)(H2,27,39,40)(H2,28,30,41)(H2,31,32,38)/t19-,20-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-carboxy-1-(4-iodoanilino)-1-oxobutan-2-yl]carbamoylamino]-6-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid?

(2S)-2-[[(2S)-4-carboxy-1-(4-iodoanilino)-1-oxobutan-2-yl]carbamoylamino]-6-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid has a molecular weight of 734.60 g/mol, XLogP of 2.02, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-carboxy-1-(4-iodoanilino)-1-oxobutan-2-yl]carbamoylamino]-6-[(4-sulfamoylphenyl)carbamothioylamino]hexanoic acid is sourced from PubChem (CID 89061903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).