methyl 2-[4-[[2-acetamido-3-[4-[(3-hydroxypyridine-2-carbonyl)amino]phenyl]propanoyl]amino]butoxy]-6-hydroxybenzoate

C29H32N4O8 — CID 23646565

IUPACmethyl 2-[4-[[2-acetamido-3-[4-[(3-hydroxypyridine-2-carbonyl)amino]phenyl]propanoyl]amino]butoxy]-6-hydroxybenzoate
SMILESCOC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(NC(=O)c2ncccc2O)cc1)NC(C)=O
InChIInChI=1S/C29H32N4O8/c1-18(34)32-21(17-19-10-12-20(13-11-19)33-28(38)26-23(36)8-6-15-30-26)27(37)31-14-3-4-16-41-24-9-5-7-22(35)25(24)29(39)40-2/h5-13,15,21,35-36H,3-4,14,16-17H2,1-2H3,(H,31,37)(H,32,34)(H,33,38)
InChIKeyAIPGHJQAFUODHW-UHFFFAOYSA-N
MW564.60 g/mol
LogP2.55
Rot. Bonds13

About methyl 2-[4-[[2-acetamido-3-[4-[(3-hydroxypyridine-2-carbonyl)amino]phenyl]propanoyl]amino]butoxy]-6-hydroxybenzoate

methyl 2-[4-[[2-acetamido-3-[4-[(3-hydroxypyridine-2-carbonyl)amino]phenyl]propanoyl]amino]butoxy]-6-hydroxybenzoate (PubChem CID 23646565) has the molecular formula C29H32N4O8 and a molecular weight of 564.60 g/mol. Its IUPAC name is methyl 2-[4-[[2-acetamido-3-[4-[(3-hydroxypyridine-2-carbonyl)amino]phenyl]propanoyl]amino]butoxy]-6-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-acetamido-3-[4-[(3-hydroxypyridine-2-carbonyl)amino]phenyl]propanoyl]amino]butoxy]-6-hydroxybenzoate
PubChem CID23646565
Molecular FormulaC29H32N4O8
Molecular Weight564.60 g/mol
Exact Mass564.22
IUPAC Namemethyl 2-[4-[[2-acetamido-3-[4-[(3-hydroxypyridine-2-carbonyl)amino]phenyl]propanoyl]amino]butoxy]-6-hydroxybenzoate
SMILESCOC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(NC(=O)c2ncccc2O)cc1)NC(C)=O
InChIInChI=1S/C29H32N4O8/c1-18(34)32-21(17-19-10-12-20(13-11-19)33-28(38)26-23(36)8-6-15-30-26)27(37)31-14-3-4-16-41-24-9-5-7-22(35)25(24)29(39)40-2/h5-13,15,21,35-36H,3-4,14,16-17H2,1-2H3,(H,31,37)(H,32,34)(H,33,38)
InChIKeyAIPGHJQAFUODHW-UHFFFAOYSA-N
XLogP2.55
TPSA176.18 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.60
LogP ≤ 52.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-acetamido-3-[4-[(3-hydroxypyridine-2-carbonyl)amino]phenyl]propanoyl]amino]butoxy]-6-hydroxybenzoate?
The IUPAC name of methyl 2-[4-[[2-acetamido-3-[4-[(3-hydroxypyridine-2-carbonyl)amino]phenyl]propanoyl]amino]butoxy]-6-hydroxybenzoate (CID 23646565) is methyl 2-[4-[[2-acetamido-3-[4-[(3-hydroxypyridine-2-carbonyl)amino]phenyl]propanoyl]amino]butoxy]-6-hydroxybenzoate.
What is the SMILES notation for methyl 2-[4-[[2-acetamido-3-[4-[(3-hydroxypyridine-2-carbonyl)amino]phenyl]propanoyl]amino]butoxy]-6-hydroxybenzoate?
The canonical SMILES for methyl 2-[4-[[2-acetamido-3-[4-[(3-hydroxypyridine-2-carbonyl)amino]phenyl]propanoyl]amino]butoxy]-6-hydroxybenzoate is COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(NC(=O)c2ncccc2O)cc1)NC(C)=O.
What is the InChIKey of methyl 2-[4-[[2-acetamido-3-[4-[(3-hydroxypyridine-2-carbonyl)amino]phenyl]propanoyl]amino]butoxy]-6-hydroxybenzoate?
The InChIKey is AIPGHJQAFUODHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O8/c1-18(34)32-21(17-19-10-12-20(13-11-19)33-28(38)26-23(36)8-6-15-30-26)27(37)31-14-3-4-16-41-24-9-5-7-22(35)25(24)29(39)40-2/h5-13,15,21,35-36H,3-4,14,16-17H2,1-2H3,(H,31,37)(H,32,34)(H,33,38).
What are the key properties of methyl 2-[4-[[2-acetamido-3-[4-[(3-hydroxypyridine-2-carbonyl)amino]phenyl]propanoyl]amino]butoxy]-6-hydroxybenzoate?
methyl 2-[4-[[2-acetamido-3-[4-[(3-hydroxypyridine-2-carbonyl)amino]phenyl]propanoyl]amino]butoxy]-6-hydroxybenzoate has a molecular weight of 564.60 g/mol, XLogP of 2.55, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-acetamido-3-[4-[(3-hydroxypyridine-2-carbonyl)amino]phenyl]propanoyl]amino]butoxy]-6-hydroxybenzoate is sourced from PubChem (CID 23646565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).