6-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]-5-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]hexanoic acid

C31H39N7O11 — CID 69382105

About 6-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]-5-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]hexanoic acid

6-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]-5-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]hexanoic acid (PubChem CID 69382105) has the molecular formula C31H39N7O11 and a molecular weight of 685.69 g/mol. Its IUPAC name is 6-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]-5-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]-5-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]hexanoic acid
• PubChem CID: 69382105
• Molecular Formula: C31H39N7O11
• Molecular Weight: 685.69 g/mol
• Exact Mass: 685.27
• IUPAC Name: 6-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]-5-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]hexanoic acid
• SMILES: Cn1ccc(C(=O)NCCN(CCNC(=O)c2ccn(C)c(=O)c2O)CC(CCCC(=O)O)NC(=O)c2ccn(C)c(=O)c2O)c(O)c1=O
• InChI: InChI=1S/C31H39N7O11/c1-35-12-7-19(23(41)29(35)47)26(44)32-10-15-38(16-11-33-27(45)20-8-13-36(2)30(48)24(20)42)17-18(5-4-6-22(39)40)34-28(46)21-9-14-37(3)31(49)25(21)43/h7-9,12-14,18,41-43H,4-6,10-11,15-17H2,1-3H3,(H,32,44)(H,33,45)(H,34,46)(H,39,40)
• InChIKey: WIFFCKHTMMNFPP-UHFFFAOYSA-N
• XLogP: -1.59
• TPSA: 254.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	685.69
LogP ≤ 5	-1.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 6-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]-5-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]hexanoic acid?

The IUPAC name of 6-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]-5-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]hexanoic acid (CID 69382105) is 6-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]-5-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]hexanoic acid.

What is the SMILES notation for 6-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]-5-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]hexanoic acid?

The canonical SMILES for 6-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]-5-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]hexanoic acid is Cn1ccc(C(=O)NCCN(CCNC(=O)c2ccn(C)c(=O)c2O)CC(CCCC(=O)O)NC(=O)c2ccn(C)c(=O)c2O)c(O)c1=O.

What is the InChIKey of 6-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]-5-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]hexanoic acid?

The InChIKey is WIFFCKHTMMNFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O11/c1-35-12-7-19(23(41)29(35)47)26(44)32-10-15-38(16-11-33-27(45)20-8-13-36(2)30(48)24(20)42)17-18(5-4-6-22(39)40)34-28(46)21-9-14-37(3)31(49)25(21)43/h7-9,12-14,18,41-43H,4-6,10-11,15-17H2,1-3H3,(H,32,44)(H,33,45)(H,34,46)(H,39,40).

What are the key properties of 6-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]-5-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]hexanoic acid?

6-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]-5-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]hexanoic acid has a molecular weight of 685.69 g/mol, XLogP of -1.59, 16 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]-5-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 69382105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).