4-[1-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]pentan-2-ylcarbamoyl]-2,3-dihydroxybenzoic acid

C31H38N6O11 — CID 69382318

IUPAC4-[1-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]pentan-2-ylcarbamoyl]-2,3-dihydroxybenzoic acid
SMILESCCCC(CN(CCNC(=O)c1cc(C)[nH]c(=O)c1O)CCNC(=O)c1cc(C)[nH]c(=O)c1O)NC(=O)c1ccc(C(=O)O)c(O)c1O
InChIInChI=1S/C31H38N6O11/c1-4-5-17(36-28(44)18-6-7-19(31(47)48)23(39)22(18)38)14-37(10-8-32-26(42)20-12-15(2)34-29(45)24(20)40)11-9-33-27(43)21-13-16(3)35-30(46)25(21)41/h6-7,12-13,17,38-41H,4-5,8-11,14H2,1-3H3,(H,32,42)(H,33,43)(H,34,45)(H,35,46)(H,36,44)(H,47,48)
InChIKeyJNULOQBJGFSTEZ-UHFFFAOYSA-N
MW670.68 g/mol
LogP0.26
Rot. Bonds15

About 4-[1-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]pentan-2-ylcarbamoyl]-2,3-dihydroxybenzoic acid

4-[1-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]pentan-2-ylcarbamoyl]-2,3-dihydroxybenzoic acid (PubChem CID 69382318) has the molecular formula C31H38N6O11 and a molecular weight of 670.68 g/mol. Its IUPAC name is 4-[1-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]pentan-2-ylcarbamoyl]-2,3-dihydroxybenzoic acid.

Molecular Properties

Compound Name4-[1-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]pentan-2-ylcarbamoyl]-2,3-dihydroxybenzoic acid
PubChem CID69382318
Molecular FormulaC31H38N6O11
Molecular Weight670.68 g/mol
Exact Mass670.26
IUPAC Name4-[1-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]pentan-2-ylcarbamoyl]-2,3-dihydroxybenzoic acid
SMILESCCCC(CN(CCNC(=O)c1cc(C)[nH]c(=O)c1O)CCNC(=O)c1cc(C)[nH]c(=O)c1O)NC(=O)c1ccc(C(=O)O)c(O)c1O
InChIInChI=1S/C31H38N6O11/c1-4-5-17(36-28(44)18-6-7-19(31(47)48)23(39)22(18)38)14-37(10-8-32-26(42)20-12-15(2)34-29(45)24(20)40)11-9-33-27(43)21-13-16(3)35-30(46)25(21)41/h6-7,12-13,17,38-41H,4-5,8-11,14H2,1-3H3,(H,32,42)(H,33,43)(H,34,45)(H,35,46)(H,36,44)(H,47,48)
InChIKeyJNULOQBJGFSTEZ-UHFFFAOYSA-N
XLogP0.26
TPSA274.48 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.68
LogP ≤ 50.26
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]pentan-2-ylcarbamoyl]-2,3-dihydroxybenzoic acid?
The IUPAC name of 4-[1-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]pentan-2-ylcarbamoyl]-2,3-dihydroxybenzoic acid (CID 69382318) is 4-[1-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]pentan-2-ylcarbamoyl]-2,3-dihydroxybenzoic acid.
What is the SMILES notation for 4-[1-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]pentan-2-ylcarbamoyl]-2,3-dihydroxybenzoic acid?
The canonical SMILES for 4-[1-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]pentan-2-ylcarbamoyl]-2,3-dihydroxybenzoic acid is CCCC(CN(CCNC(=O)c1cc(C)[nH]c(=O)c1O)CCNC(=O)c1cc(C)[nH]c(=O)c1O)NC(=O)c1ccc(C(=O)O)c(O)c1O.
What is the InChIKey of 4-[1-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]pentan-2-ylcarbamoyl]-2,3-dihydroxybenzoic acid?
The InChIKey is JNULOQBJGFSTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O11/c1-4-5-17(36-28(44)18-6-7-19(31(47)48)23(39)22(18)38)14-37(10-8-32-26(42)20-12-15(2)34-29(45)24(20)40)11-9-33-27(43)21-13-16(3)35-30(46)25(21)41/h6-7,12-13,17,38-41H,4-5,8-11,14H2,1-3H3,(H,32,42)(H,33,43)(H,34,45)(H,35,46)(H,36,44)(H,47,48).
What are the key properties of 4-[1-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]pentan-2-ylcarbamoyl]-2,3-dihydroxybenzoic acid?
4-[1-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]pentan-2-ylcarbamoyl]-2,3-dihydroxybenzoic acid has a molecular weight of 670.68 g/mol, XLogP of 0.26, 15 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[bis[2-[(3-hydroxy-6-methyl-2-oxo-1H-pyridine-4-carbonyl)amino]ethyl]amino]pentan-2-ylcarbamoyl]-2,3-dihydroxybenzoic acid is sourced from PubChem (CID 69382318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).