3-(2-aminoethylcarbamoyl)-6-[2-[bis[2-[(1-methyl-3-oxido-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethylcarbamoyl]benzene-1,2-diolate

C30H34N8O10-4 — CID 102186161

About 3-(2-aminoethylcarbamoyl)-6-[2-[bis[2-[(1-methyl-3-oxido-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethylcarbamoyl]benzene-1,2-diolate

3-(2-aminoethylcarbamoyl)-6-[2-[bis[2-[(1-methyl-3-oxido-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethylcarbamoyl]benzene-1,2-diolate (PubChem CID 102186161) has the molecular formula C30H34N8O10-4 and a molecular weight of 666.65 g/mol. Its IUPAC name is 3-(2-aminoethylcarbamoyl)-6-[2-[bis[2-[(1-methyl-3-oxido-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethylcarbamoyl]benzene-1,2-diolate.

Molecular Properties

• Compound Name: 3-(2-aminoethylcarbamoyl)-6-[2-[bis[2-[(1-methyl-3-oxido-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethylcarbamoyl]benzene-1,2-diolate
• PubChem CID: 102186161
• Molecular Formula: C30H34N8O10-4
• Molecular Weight: 666.65 g/mol
• Exact Mass: 666.24
• IUPAC Name: 3-(2-aminoethylcarbamoyl)-6-[2-[bis[2-[(1-methyl-3-oxido-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethylcarbamoyl]benzene-1,2-diolate
• SMILES: Cn1ccc(C(=O)NCCN(CCNC(=O)c2ccc(C(=O)NCCN)c([O-])c2[O-])CCNC(=O)c2ccn(C)c(=O)c2[O-])c([O-])c1=O
• InChI: InChI=1S/C30H38N8O10/c1-36-12-5-19(23(41)29(36)47)27(45)34-10-15-38(16-11-35-28(46)20-6-13-37(2)30(48)24(20)42)14-9-33-26(44)18-4-3-17(21(39)22(18)40)25(43)32-8-7-31/h3-6,12-13,39-42H,7-11,14-16,31H2,1-2H3,(H,32,43)(H,33,44)(H,34,45)(H,35,46)/p-4
• InChIKey: SEWQALYTBOIDOC-UHFFFAOYSA-J
• XLogP: -5.04
• TPSA: 281.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.65
LogP ≤ 5	-5.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylcarbamoyl)-6-[2-[bis[2-[(1-methyl-3-oxido-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethylcarbamoyl]benzene-1,2-diolate?

The IUPAC name of 3-(2-aminoethylcarbamoyl)-6-[2-[bis[2-[(1-methyl-3-oxido-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethylcarbamoyl]benzene-1,2-diolate (CID 102186161) is 3-(2-aminoethylcarbamoyl)-6-[2-[bis[2-[(1-methyl-3-oxido-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethylcarbamoyl]benzene-1,2-diolate.

What is the SMILES notation for 3-(2-aminoethylcarbamoyl)-6-[2-[bis[2-[(1-methyl-3-oxido-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethylcarbamoyl]benzene-1,2-diolate?

The canonical SMILES for 3-(2-aminoethylcarbamoyl)-6-[2-[bis[2-[(1-methyl-3-oxido-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethylcarbamoyl]benzene-1,2-diolate is Cn1ccc(C(=O)NCCN(CCNC(=O)c2ccc(C(=O)NCCN)c([O-])c2[O-])CCNC(=O)c2ccn(C)c(=O)c2[O-])c([O-])c1=O.

What is the InChIKey of 3-(2-aminoethylcarbamoyl)-6-[2-[bis[2-[(1-methyl-3-oxido-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethylcarbamoyl]benzene-1,2-diolate?

The InChIKey is SEWQALYTBOIDOC-UHFFFAOYSA-J. The full InChI is InChI=1S/C30H38N8O10/c1-36-12-5-19(23(41)29(36)47)27(45)34-10-15-38(16-11-35-28(46)20-6-13-37(2)30(48)24(20)42)14-9-33-26(44)18-4-3-17(21(39)22(18)40)25(43)32-8-7-31/h3-6,12-13,39-42H,7-11,14-16,31H2,1-2H3,(H,32,43)(H,33,44)(H,34,45)(H,35,46)/p-4.

What are the key properties of 3-(2-aminoethylcarbamoyl)-6-[2-[bis[2-[(1-methyl-3-oxido-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethylcarbamoyl]benzene-1,2-diolate?

3-(2-aminoethylcarbamoyl)-6-[2-[bis[2-[(1-methyl-3-oxido-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethylcarbamoyl]benzene-1,2-diolate has a molecular weight of 666.65 g/mol, XLogP of -5.04, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-aminoethylcarbamoyl)-6-[2-[bis[2-[(1-methyl-3-oxido-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethylcarbamoyl]benzene-1,2-diolate is sourced from PubChem (CID 102186161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).