1-amino-4-[3-[2-[3-[[3-[3-[2-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]sulfonylethylamino]propylcarbamoyl]benzoyl]amino]propylamino]ethylsulfonyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid

C58H54N8O16S4 — CID 11240315

About 1-amino-4-[3-[2-[3-[[3-[3-[2-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]sulfonylethylamino]propylcarbamoyl]benzoyl]amino]propylamino]ethylsulfonyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid

1-amino-4-[3-[2-[3-[[3-[3-[2-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]sulfonylethylamino]propylcarbamoyl]benzoyl]amino]propylamino]ethylsulfonyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 11240315) has the molecular formula C58H54N8O16S4 and a molecular weight of 1247.38 g/mol. Its IUPAC name is 1-amino-4-[3-[2-[3-[[3-[3-[2-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]sulfonylethylamino]propylcarbamoyl]benzoyl]amino]propylamino]ethylsulfonyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

• Compound Name: 1-amino-4-[3-[2-[3-[[3-[3-[2-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]sulfonylethylamino]propylcarbamoyl]benzoyl]amino]propylamino]ethylsulfonyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid
• PubChem CID: 11240315
• Molecular Formula: C58H54N8O16S4
• Molecular Weight: 1247.38 g/mol
• Exact Mass: 1246.25
• IUPAC Name: 1-amino-4-[3-[2-[3-[[3-[3-[2-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]sulfonylethylamino]propylcarbamoyl]benzoyl]amino]propylamino]ethylsulfonyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid
• SMILES: Nc1c(S(=O)(=O)O)cc(Nc2cccc(S(=O)(=O)CCNCCCNC(=O)c3cccc(C(=O)NCCCNCCS(=O)(=O)c4cccc(Nc5cc(S(=O)(=O)O)c(N)c6c5C(=O)c5ccccc5C6=O)c4)c3)c2)c2c1C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C58H54N8O16S4/c59-51-45(85(77,78)79)31-43(47-49(51)55(69)41-18-3-1-16-39(41)53(47)67)65-35-12-6-14-37(29-35)83(73,74)26-24-61-20-8-22-63-57(71)33-10-5-11-34(28-33)58(72)64-23-9-21-62-25-27-84(75,76)38-15-7-13-36(30-38)66-44-32-46(86(80,81)82)52(60)50-48(44)54(68)40-17-2-4-19-42(40)56(50)70/h1-7,10-19,28-32,61-62,65-66H,8-9,20-27,59-60H2,(H,63,71)(H,64,72)(H,77,78,79)(H,80,81,82)
• InChIKey: UTOCPVAZUIPOKO-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 403.66 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.38
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

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 1-amino-4-[3-[2-[3-[[3-[3-[2-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]sulfonylethylamino]propylcarbamoyl]benzoyl]amino]propylamino]ethylsulfonyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid?

The IUPAC name of 1-amino-4-[3-[2-[3-[[3-[3-[2-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]sulfonylethylamino]propylcarbamoyl]benzoyl]amino]propylamino]ethylsulfonyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid (CID 11240315) is 1-amino-4-[3-[2-[3-[[3-[3-[2-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]sulfonylethylamino]propylcarbamoyl]benzoyl]amino]propylamino]ethylsulfonyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid.

What is the SMILES notation for 1-amino-4-[3-[2-[3-[[3-[3-[2-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]sulfonylethylamino]propylcarbamoyl]benzoyl]amino]propylamino]ethylsulfonyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid?

The canonical SMILES for 1-amino-4-[3-[2-[3-[[3-[3-[2-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]sulfonylethylamino]propylcarbamoyl]benzoyl]amino]propylamino]ethylsulfonyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid is Nc1c(S(=O)(=O)O)cc(Nc2cccc(S(=O)(=O)CCNCCCNC(=O)c3cccc(C(=O)NCCCNCCS(=O)(=O)c4cccc(Nc5cc(S(=O)(=O)O)c(N)c6c5C(=O)c5ccccc5C6=O)c4)c3)c2)c2c1C(=O)c1ccccc1C2=O.

What is the InChIKey of 1-amino-4-[3-[2-[3-[[3-[3-[2-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]sulfonylethylamino]propylcarbamoyl]benzoyl]amino]propylamino]ethylsulfonyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid?

The InChIKey is UTOCPVAZUIPOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H54N8O16S4/c59-51-45(85(77,78)79)31-43(47-49(51)55(69)41-18-3-1-16-39(41)53(47)67)65-35-12-6-14-37(29-35)83(73,74)26-24-61-20-8-22-63-57(71)33-10-5-11-34(28-33)58(72)64-23-9-21-62-25-27-84(75,76)38-15-7-13-36(30-38)66-44-32-46(86(80,81)82)52(60)50-48(44)54(68)40-17-2-4-19-42(40)56(50)70/h1-7,10-19,28-32,61-62,65-66H,8-9,20-27,59-60H2,(H,63,71)(H,64,72)(H,77,78,79)(H,80,81,82).

What are the key properties of 1-amino-4-[3-[2-[3-[[3-[3-[2-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]sulfonylethylamino]propylcarbamoyl]benzoyl]amino]propylamino]ethylsulfonyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid?

1-amino-4-[3-[2-[3-[[3-[3-[2-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]sulfonylethylamino]propylcarbamoyl]benzoyl]amino]propylamino]ethylsulfonyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 1247.38 g/mol, XLogP of 4.75, 24 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-4-[3-[2-[3-[[3-[3-[2-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]sulfonylethylamino]propylcarbamoyl]benzoyl]amino]propylamino]ethylsulfonyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 11240315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).