2-hydroxy-3-N-[5-[[2-hydroxy-3-(methylcarbamoyl)-5-nitrobenzoyl]amino]pentyl]-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide

C23H26N6O10 — CID 102039467

IUPAC2-hydroxy-3-N-[5-[[2-hydroxy-3-(methylcarbamoyl)-5-nitrobenzoyl]amino]pentyl]-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide
SMILESCNC(=O)c1cc([N+](=O)[O-])cc(C(=O)NCCCCCNC(=O)c2cc([N+](=O)[O-])cc(C(=O)NC)c2O)c1O
InChIInChI=1S/C23H26N6O10/c1-24-20(32)14-8-12(28(36)37)10-16(18(14)30)22(34)26-6-4-3-5-7-27-23(35)17-11-13(29(38)39)9-15(19(17)31)21(33)25-2/h8-11,30-31H,3-7H2,1-2H3,(H,24,32)(H,25,33)(H,26,34)(H,27,35)
InChIKeyHDONYIBRLSOCEQ-UHFFFAOYSA-N
MW546.49 g/mol
LogP0.96
Rot. Bonds12

About 2-hydroxy-3-N-[5-[[2-hydroxy-3-(methylcarbamoyl)-5-nitrobenzoyl]amino]pentyl]-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide

2-hydroxy-3-N-[5-[[2-hydroxy-3-(methylcarbamoyl)-5-nitrobenzoyl]amino]pentyl]-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide (PubChem CID 102039467) has the molecular formula C23H26N6O10 and a molecular weight of 546.49 g/mol. Its IUPAC name is 2-hydroxy-3-N-[5-[[2-hydroxy-3-(methylcarbamoyl)-5-nitrobenzoyl]amino]pentyl]-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name2-hydroxy-3-N-[5-[[2-hydroxy-3-(methylcarbamoyl)-5-nitrobenzoyl]amino]pentyl]-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide
PubChem CID102039467
Molecular FormulaC23H26N6O10
Molecular Weight546.49 g/mol
Exact Mass546.17
IUPAC Name2-hydroxy-3-N-[5-[[2-hydroxy-3-(methylcarbamoyl)-5-nitrobenzoyl]amino]pentyl]-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide
SMILESCNC(=O)c1cc([N+](=O)[O-])cc(C(=O)NCCCCCNC(=O)c2cc([N+](=O)[O-])cc(C(=O)NC)c2O)c1O
InChIInChI=1S/C23H26N6O10/c1-24-20(32)14-8-12(28(36)37)10-16(18(14)30)22(34)26-6-4-3-5-7-27-23(35)17-11-13(29(38)39)9-15(19(17)31)21(33)25-2/h8-11,30-31H,3-7H2,1-2H3,(H,24,32)(H,25,33)(H,26,34)(H,27,35)
InChIKeyHDONYIBRLSOCEQ-UHFFFAOYSA-N
XLogP0.96
TPSA243.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.49
LogP ≤ 50.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-hydroxy-3-N-[5-[[2-hydroxy-3-(methylcarbamoyl)-5-nitrobenzoyl]amino]pentyl]-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-3,5-dinitro-N-octadecylbenzamide
CID 3809844
2-hydroxy-3-N-[5-[[2-hydroxy-3-(methylcarbamoyl)benzoyl]amino]pentyl]-1-N-methylbenzene-1,3-dicarboxamide
CID 102039466
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
N-heptyl-2-methyl-3,5-dinitrobenzamide
CID 3808618
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
2-chloro-N-heptyl-5-nitrobenzamide
CID 5111149
2-bromo-5-nitro-N-octylbenzamide
CID 115567380
2,5,7-trinitro-N-octadecyl-9-oxofluorene-4-carboxamide
CID 2775513
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
2-methyl-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride
CID 119430057
2-(methylcarbamoyl)-4-nitrophenolate
CID 7072316

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-N-[5-[[2-hydroxy-3-(methylcarbamoyl)-5-nitrobenzoyl]amino]pentyl]-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide?
The IUPAC name of 2-hydroxy-3-N-[5-[[2-hydroxy-3-(methylcarbamoyl)-5-nitrobenzoyl]amino]pentyl]-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide (CID 102039467) is 2-hydroxy-3-N-[5-[[2-hydroxy-3-(methylcarbamoyl)-5-nitrobenzoyl]amino]pentyl]-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide.
What is the SMILES notation for 2-hydroxy-3-N-[5-[[2-hydroxy-3-(methylcarbamoyl)-5-nitrobenzoyl]amino]pentyl]-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide?
The canonical SMILES for 2-hydroxy-3-N-[5-[[2-hydroxy-3-(methylcarbamoyl)-5-nitrobenzoyl]amino]pentyl]-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide is CNC(=O)c1cc([N+](=O)[O-])cc(C(=O)NCCCCCNC(=O)c2cc([N+](=O)[O-])cc(C(=O)NC)c2O)c1O.
What is the InChIKey of 2-hydroxy-3-N-[5-[[2-hydroxy-3-(methylcarbamoyl)-5-nitrobenzoyl]amino]pentyl]-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide?
The InChIKey is HDONYIBRLSOCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O10/c1-24-20(32)14-8-12(28(36)37)10-16(18(14)30)22(34)26-6-4-3-5-7-27-23(35)17-11-13(29(38)39)9-15(19(17)31)21(33)25-2/h8-11,30-31H,3-7H2,1-2H3,(H,24,32)(H,25,33)(H,26,34)(H,27,35).
What are the key properties of 2-hydroxy-3-N-[5-[[2-hydroxy-3-(methylcarbamoyl)-5-nitrobenzoyl]amino]pentyl]-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide?
2-hydroxy-3-N-[5-[[2-hydroxy-3-(methylcarbamoyl)-5-nitrobenzoyl]amino]pentyl]-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide has a molecular weight of 546.49 g/mol, XLogP of 0.96, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-N-[5-[[2-hydroxy-3-(methylcarbamoyl)-5-nitrobenzoyl]amino]pentyl]-1-N-methyl-5-nitrobenzene-1,3-dicarboxamide is sourced from PubChem (CID 102039467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).