disodium;(2S)-2-amino-6-[2-[3-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]phenyl]sulfonylethylamino]hexanoate

C28H28N4Na2O9S2 — CID 87737405

About disodium;(2S)-2-amino-6-[2-[3-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]phenyl]sulfonylethylamino]hexanoate

disodium;(2S)-2-amino-6-[2-[3-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]phenyl]sulfonylethylamino]hexanoate (PubChem CID 87737405) has the molecular formula C28H28N4Na2O9S2 and a molecular weight of 674.67 g/mol. Its IUPAC name is disodium;(2S)-2-amino-6-[2-[3-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]phenyl]sulfonylethylamino]hexanoate.

Molecular Properties

• Compound Name: disodium;(2S)-2-amino-6-[2-[3-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]phenyl]sulfonylethylamino]hexanoate
• PubChem CID: 87737405
• Molecular Formula: C28H28N4Na2O9S2
• Molecular Weight: 674.67 g/mol
• Exact Mass: 674.11
• IUPAC Name: disodium;(2S)-2-amino-6-[2-[3-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]phenyl]sulfonylethylamino]hexanoate
• SMILES: Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(S(=O)(=O)CCNCCCC[C@H](N)C(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
• InChI: InChI=1S/C28H30N4O9S2.2Na/c29-20(28(35)36)10-3-4-11-31-12-13-42(37,38)17-7-5-6-16(14-17)32-21-15-22(43(39,40)41)25(30)24-23(21)26(33)18-8-1-2-9-19(18)27(24)34;;/h1-2,5-9,14-15,20,31-32H,3-4,10-13,29-30H2,(H,35,36)(H,39,40,41);;/q;2*+1/p-2/t20-;;/m0../s1
• InChIKey: DOTJAOGUCRCLKO-FJSYBICCSA-L
• XLogP: -5.69
• TPSA: 241.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.67
LogP ≤ 5	-5.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;(2S)-2-amino-6-[2-[3-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]phenyl]sulfonylethylamino]hexanoate?

The IUPAC name of disodium;(2S)-2-amino-6-[2-[3-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]phenyl]sulfonylethylamino]hexanoate (CID 87737405) is disodium;(2S)-2-amino-6-[2-[3-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]phenyl]sulfonylethylamino]hexanoate.

What is the SMILES notation for disodium;(2S)-2-amino-6-[2-[3-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]phenyl]sulfonylethylamino]hexanoate?

The canonical SMILES for disodium;(2S)-2-amino-6-[2-[3-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]phenyl]sulfonylethylamino]hexanoate is Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(S(=O)(=O)CCNCCCC[C@H](N)C(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].

What is the InChIKey of disodium;(2S)-2-amino-6-[2-[3-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]phenyl]sulfonylethylamino]hexanoate?

The InChIKey is DOTJAOGUCRCLKO-FJSYBICCSA-L. The full InChI is InChI=1S/C28H30N4O9S2.2Na/c29-20(28(35)36)10-3-4-11-31-12-13-42(37,38)17-7-5-6-16(14-17)32-21-15-22(43(39,40)41)25(30)24-23(21)26(33)18-8-1-2-9-19(18)27(24)34;;/h1-2,5-9,14-15,20,31-32H,3-4,10-13,29-30H2,(H,35,36)(H,39,40,41);;/q;2*+1/p-2/t20-;;/m0../s1.

What are the key properties of disodium;(2S)-2-amino-6-[2-[3-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]phenyl]sulfonylethylamino]hexanoate?

disodium;(2S)-2-amino-6-[2-[3-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]phenyl]sulfonylethylamino]hexanoate has a molecular weight of 674.67 g/mol, XLogP of -5.69, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(2S)-2-amino-6-[2-[3-[(4-amino-9,10-dioxo-3-sulfonatoanthracen-1-yl)amino]phenyl]sulfonylethylamino]hexanoate is sourced from PubChem (CID 87737405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).