2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propylcarbamoyl]benzoic acid

C37H41N13O10S2 — CID 158862286

IUPAC2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propylcarbamoyl]benzoic acid
SMILES[H]/N=c1\ccc2c(-c3ccc(C(=O)NCCCn4cc(CN(CCCN=[N+]=[N-])Cc5cn(C(C)(C)C)nn5)nn4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C37H41N13O10S2/c1-37(2,3)50-20-23(44-47-50)18-48(14-5-13-42-45-40)17-22-19-49(46-43-22)15-4-12-41-35(51)21-6-7-24(27(16-21)36(52)53)30-25-8-10-28(38)33(61(54,55)56)31(25)60-32-26(30)9-11-29(39)34(32)62(57,58)59/h6-11,16,19-20,38H,4-5,12-15,17-18,39H2,1-3H3,(H,41,51)(H,52,53)(H,54,55,56)(H,57,58,59)/b38-28+
InChIKeyLRVGPGDPBNLKQF-HXPUERGNSA-N
MW891.95 g/mol
LogP3.92
Rot. Bonds17

About 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propylcarbamoyl]benzoic acid

2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propylcarbamoyl]benzoic acid (PubChem CID 158862286) has the molecular formula C37H41N13O10S2 and a molecular weight of 891.95 g/mol. Its IUPAC name is 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propylcarbamoyl]benzoic acid
PubChem CID158862286
Molecular FormulaC37H41N13O10S2
Molecular Weight891.95 g/mol
Exact Mass891.25
IUPAC Name2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propylcarbamoyl]benzoic acid
SMILES[H]/N=c1\ccc2c(-c3ccc(C(=O)NCCCn4cc(CN(CCCN=[N+]=[N-])Cc5cn(C(C)(C)C)nn5)nn4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
InChIInChI=1S/C37H41N13O10S2/c1-37(2,3)50-20-23(44-47-50)18-48(14-5-13-42-45-40)17-22-19-49(46-43-22)15-4-12-41-35(51)21-6-7-24(27(16-21)36(52)53)30-25-8-10-28(38)33(61(54,55)56)31(25)60-32-26(30)9-11-29(39)34(32)62(57,58)59/h6-11,16,19-20,38H,4-5,12-15,17-18,39H2,1-3H3,(H,41,51)(H,52,53)(H,54,55,56)(H,57,58,59)/b38-28+
InChIKeyLRVGPGDPBNLKQF-HXPUERGNSA-N
XLogP3.92
TPSA351.57 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.95
LogP ≤ 53.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propylcarbamoyl]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propylcarbamoyl]benzoic acid?
The IUPAC name of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propylcarbamoyl]benzoic acid (CID 158862286) is 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propylcarbamoyl]benzoic acid?
The canonical SMILES for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propylcarbamoyl]benzoic acid is [H]/N=c1\ccc2c(-c3ccc(C(=O)NCCCn4cc(CN(CCCN=[N+]=[N-])Cc5cn(C(C)(C)C)nn5)nn4)cc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O.
What is the InChIKey of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propylcarbamoyl]benzoic acid?
The InChIKey is LRVGPGDPBNLKQF-HXPUERGNSA-N. The full InChI is InChI=1S/C37H41N13O10S2/c1-37(2,3)50-20-23(44-47-50)18-48(14-5-13-42-45-40)17-22-19-49(46-43-22)15-4-12-41-35(51)21-6-7-24(27(16-21)36(52)53)30-25-8-10-28(38)33(61(54,55)56)31(25)60-32-26(30)9-11-29(39)34(32)62(57,58)59/h6-11,16,19-20,38H,4-5,12-15,17-18,39H2,1-3H3,(H,41,51)(H,52,53)(H,54,55,56)(H,57,58,59)/b38-28+.
What are the key properties of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propylcarbamoyl]benzoic acid?
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propylcarbamoyl]benzoic acid has a molecular weight of 891.95 g/mol, XLogP of 3.92, 17 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propylcarbamoyl]benzoic acid is sourced from PubChem (CID 158862286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).