3,4,5-trihydroxy-N-[2-oxo-2-[4-[3-[[2-[(3,4,5-trihydroxybenzoyl)amino]acetyl]amino]phenoxy]anilino]ethyl]benzamide

C30H26N4O11 — CID 25014719

IUPAC3,4,5-trihydroxy-N-[2-oxo-2-[4-[3-[[2-[(3,4,5-trihydroxybenzoyl)amino]acetyl]amino]phenoxy]anilino]ethyl]benzamide
SMILESO=C(CNC(=O)c1cc(O)c(O)c(O)c1)Nc1ccc(Oc2cccc(NC(=O)CNC(=O)c3cc(O)c(O)c(O)c3)c2)cc1
InChIInChI=1S/C30H26N4O11/c35-21-8-15(9-22(36)27(21)41)29(43)31-13-25(39)33-17-4-6-19(7-5-17)45-20-3-1-2-18(12-20)34-26(40)14-32-30(44)16-10-23(37)28(42)24(38)11-16/h1-12,35-38,41-42H,13-14H2,(H,31,43)(H,32,44)(H,33,39)(H,34,40)
InChIKeyAKSCLQFOZQVUCH-UHFFFAOYSA-N
MW618.56 g/mol
LogP2.45
Rot. Bonds10

About 3,4,5-trihydroxy-N-[2-oxo-2-[4-[3-[[2-[(3,4,5-trihydroxybenzoyl)amino]acetyl]amino]phenoxy]anilino]ethyl]benzamide

3,4,5-trihydroxy-N-[2-oxo-2-[4-[3-[[2-[(3,4,5-trihydroxybenzoyl)amino]acetyl]amino]phenoxy]anilino]ethyl]benzamide (PubChem CID 25014719) has the molecular formula C30H26N4O11 and a molecular weight of 618.56 g/mol. Its IUPAC name is 3,4,5-trihydroxy-N-[2-oxo-2-[4-[3-[[2-[(3,4,5-trihydroxybenzoyl)amino]acetyl]amino]phenoxy]anilino]ethyl]benzamide.

Molecular Properties

Compound Name3,4,5-trihydroxy-N-[2-oxo-2-[4-[3-[[2-[(3,4,5-trihydroxybenzoyl)amino]acetyl]amino]phenoxy]anilino]ethyl]benzamide
PubChem CID25014719
Molecular FormulaC30H26N4O11
Molecular Weight618.56 g/mol
Exact Mass618.16
IUPAC Name3,4,5-trihydroxy-N-[2-oxo-2-[4-[3-[[2-[(3,4,5-trihydroxybenzoyl)amino]acetyl]amino]phenoxy]anilino]ethyl]benzamide
SMILESO=C(CNC(=O)c1cc(O)c(O)c(O)c1)Nc1ccc(Oc2cccc(NC(=O)CNC(=O)c3cc(O)c(O)c(O)c3)c2)cc1
InChIInChI=1S/C30H26N4O11/c35-21-8-15(9-22(36)27(21)41)29(43)31-13-25(39)33-17-4-6-19(7-5-17)45-20-3-1-2-18(12-20)34-26(40)14-32-30(44)16-10-23(37)28(42)24(38)11-16/h1-12,35-38,41-42H,13-14H2,(H,31,43)(H,32,44)(H,33,39)(H,34,40)
InChIKeyAKSCLQFOZQVUCH-UHFFFAOYSA-N
XLogP2.45
TPSA247.01 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.56
LogP ≤ 52.45
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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Related Compounds

2-fluoro-N-[2-oxo-2-(4-phenoxyanilino)ethyl]benzamide
CID 9413646
N-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]-4-phenoxybenzamide
CID 9405216
N-[2-(3-methoxyanilino)-2-oxoethyl]-3-methylbenzamide
CID 4679398
N-[2-oxo-2-(pyridin-3-ylamino)ethyl]-4-phenoxybenzamide
CID 4788207
N-[3-[2-oxo-2-(4-phenoxyanilino)ethoxy]phenyl]benzamide
CID 18870214
N-[2-(3-methoxyanilino)-2-oxoethyl]-3,4-dimethylbenzamide
CID 27167538
N-[2-(3-methoxyanilino)-2-oxoethyl]-4-phenylbenzamide
CID 36915136
3-chloro-N-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]benzamide
CID 38033870
1-N-[4-[3-[(3-acetylbenzoyl)amino]phenoxy]phenyl]-5-hydroxy-3-N-[3-(4-methylphenoxy)phenyl]benzene-1,3-dicarboxamide
CID 59281713
3,5-dimethyl-N-[2-(3-methylanilino)-2-oxoethyl]benzamide
CID 26537864
N-butyl-3-[[2-(4-phenoxyanilino)acetyl]amino]benzamide
CID 54812285
methyl 4-[[2-[(3-methoxybenzoyl)amino]acetyl]amino]benzoate
CID 26583191

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-N-[2-oxo-2-[4-[3-[[2-[(3,4,5-trihydroxybenzoyl)amino]acetyl]amino]phenoxy]anilino]ethyl]benzamide?
The IUPAC name of 3,4,5-trihydroxy-N-[2-oxo-2-[4-[3-[[2-[(3,4,5-trihydroxybenzoyl)amino]acetyl]amino]phenoxy]anilino]ethyl]benzamide (CID 25014719) is 3,4,5-trihydroxy-N-[2-oxo-2-[4-[3-[[2-[(3,4,5-trihydroxybenzoyl)amino]acetyl]amino]phenoxy]anilino]ethyl]benzamide.
What is the SMILES notation for 3,4,5-trihydroxy-N-[2-oxo-2-[4-[3-[[2-[(3,4,5-trihydroxybenzoyl)amino]acetyl]amino]phenoxy]anilino]ethyl]benzamide?
The canonical SMILES for 3,4,5-trihydroxy-N-[2-oxo-2-[4-[3-[[2-[(3,4,5-trihydroxybenzoyl)amino]acetyl]amino]phenoxy]anilino]ethyl]benzamide is O=C(CNC(=O)c1cc(O)c(O)c(O)c1)Nc1ccc(Oc2cccc(NC(=O)CNC(=O)c3cc(O)c(O)c(O)c3)c2)cc1.
What is the InChIKey of 3,4,5-trihydroxy-N-[2-oxo-2-[4-[3-[[2-[(3,4,5-trihydroxybenzoyl)amino]acetyl]amino]phenoxy]anilino]ethyl]benzamide?
The InChIKey is AKSCLQFOZQVUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O11/c35-21-8-15(9-22(36)27(21)41)29(43)31-13-25(39)33-17-4-6-19(7-5-17)45-20-3-1-2-18(12-20)34-26(40)14-32-30(44)16-10-23(37)28(42)24(38)11-16/h1-12,35-38,41-42H,13-14H2,(H,31,43)(H,32,44)(H,33,39)(H,34,40).
What are the key properties of 3,4,5-trihydroxy-N-[2-oxo-2-[4-[3-[[2-[(3,4,5-trihydroxybenzoyl)amino]acetyl]amino]phenoxy]anilino]ethyl]benzamide?
3,4,5-trihydroxy-N-[2-oxo-2-[4-[3-[[2-[(3,4,5-trihydroxybenzoyl)amino]acetyl]amino]phenoxy]anilino]ethyl]benzamide has a molecular weight of 618.56 g/mol, XLogP of 2.45, 10 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-N-[2-oxo-2-[4-[3-[[2-[(3,4,5-trihydroxybenzoyl)amino]acetyl]amino]phenoxy]anilino]ethyl]benzamide is sourced from PubChem (CID 25014719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).