2-[2-[2-[carboxymethyl-[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]amino]ethoxy]ethyl-[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]amino]pentanedioic acid

C41H42N8O13 — CID 155107182

IUPAC2-[2-[2-[carboxymethyl-[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]amino]ethoxy]ethyl-[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]amino]pentanedioic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2cccc(C(=O)N(CCOCCN(C(=O)c3cccc(OC(=O)c4ccc(N=C(N)N)cc4)c3)C(CCC(=O)O)C(=O)O)CC(=O)O)c2)cc1
InChIInChI=1S/C41H42N8O13/c42-40(43)46-28-11-7-24(8-12-28)38(58)61-30-5-1-3-26(21-30)35(54)48(23-34(52)53)17-19-60-20-18-49(32(37(56)57)15-16-33(50)51)36(55)27-4-2-6-31(22-27)62-39(59)25-9-13-29(14-10-25)47-41(44)45/h1-14,21-22,32H,15-20,23H2,(H,50,51)(H,52,53)(H,56,57)(H4,42,43,46)(H4,44,45,47)
InChIKeyUJBRZHFBVRLNOZ-UHFFFAOYSA-N
MW854.83 g/mol
LogP1.94
Rot. Bonds21

About 2-[2-[2-[carboxymethyl-[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]amino]ethoxy]ethyl-[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]amino]pentanedioic acid

2-[2-[2-[carboxymethyl-[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]amino]ethoxy]ethyl-[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]amino]pentanedioic acid (PubChem CID 155107182) has the molecular formula C41H42N8O13 and a molecular weight of 854.83 g/mol. Its IUPAC name is 2-[2-[2-[carboxymethyl-[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]amino]ethoxy]ethyl-[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[2-[2-[carboxymethyl-[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]amino]ethoxy]ethyl-[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]amino]pentanedioic acid
PubChem CID155107182
Molecular FormulaC41H42N8O13
Molecular Weight854.83 g/mol
Exact Mass854.29
IUPAC Name2-[2-[2-[carboxymethyl-[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]amino]ethoxy]ethyl-[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]amino]pentanedioic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2cccc(C(=O)N(CCOCCN(C(=O)c3cccc(OC(=O)c4ccc(N=C(N)N)cc4)c3)C(CCC(=O)O)C(=O)O)CC(=O)O)c2)cc1
InChIInChI=1S/C41H42N8O13/c42-40(43)46-28-11-7-24(8-12-28)38(58)61-30-5-1-3-26(21-30)35(54)48(23-34(52)53)17-19-60-20-18-49(32(37(56)57)15-16-33(50)51)36(55)27-4-2-6-31(22-27)62-39(59)25-9-13-29(14-10-25)47-41(44)45/h1-14,21-22,32H,15-20,23H2,(H,50,51)(H,52,53)(H,56,57)(H4,42,43,46)(H4,44,45,47)
InChIKeyUJBRZHFBVRLNOZ-UHFFFAOYSA-N
XLogP1.94
TPSA343.15 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.83
LogP ≤ 51.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-[2-[2-[carboxymethyl-[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]amino]ethoxy]ethyl-[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]amino]pentanedioic acid 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-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-[2-[2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-(1,2-dicarboxyethyl)amino]ethoxy]ethyl]amino]butanedioic acid
CID 155093385
2-[4-[[carboxymethyl-[6-[4-(diaminomethylideneamino)benzoyl]oxynaphthalene-2-carbonyl]amino]methyl]phenyl]acetic acid
CID 90432775
2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[2-[2-[2-[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-(1,2-dicarboxyethyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]butanedioic acid;hydrochloride
CID 155093444
(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenoxy]carbonyl-methylamino]butanedioic acid
CID 155107273
(2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[2-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid
CID 146540344
(2R)-2-[[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[2-[2-[3-[4-(diaminomethylideneamino)benzoyl]oxy-5-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid
CID 146540325
[3-(C-ethoxycarbonyl-N-methoxycarbonimidoyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 54442599
(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[2-[2-[2-[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[(1S)-1,2-dicarboxyethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid
CID 155093542
bis(carbon dioxide);2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethyl-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl]amino]butanedioic acid;3-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl]amino]propanoic acid;3-[2-(2-carboxyethoxy)ethyl-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl]amino]propanoic acid;(2S)-2-[3-[(3-carboxyphenyl)methyl-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl]amino]-2-oxopropyl]butanedioic acid;(3S,6S)-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]-6-[[(1S)-1,2-dicarboxyethyl]carbamoyl]-4-oxooctanedioic acid;(2S)-5-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]-4-oxohexane-1,2,6-tricarboxylic acid
CID 176519522
(2S)-2-[[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[(1S)-1,2-dicarboxyethyl]amino]acetyl]amino]butanedioic acid
CID 142579022
[3-[N-(2-methoxy-2-oxoethoxy)-C-methylcarbonimidoyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 54237877
(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[[3-(2-methylpropanoyl)phenyl]methyl]amino]butanedioic acid
CID 155259544

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[carboxymethyl-[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]amino]ethoxy]ethyl-[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]amino]pentanedioic acid?
The IUPAC name of 2-[2-[2-[carboxymethyl-[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]amino]ethoxy]ethyl-[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]amino]pentanedioic acid (CID 155107182) is 2-[2-[2-[carboxymethyl-[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]amino]ethoxy]ethyl-[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[2-[2-[carboxymethyl-[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]amino]ethoxy]ethyl-[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[2-[2-[carboxymethyl-[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]amino]ethoxy]ethyl-[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]amino]pentanedioic acid is NC(N)=Nc1ccc(C(=O)Oc2cccc(C(=O)N(CCOCCN(C(=O)c3cccc(OC(=O)c4ccc(N=C(N)N)cc4)c3)C(CCC(=O)O)C(=O)O)CC(=O)O)c2)cc1.
What is the InChIKey of 2-[2-[2-[carboxymethyl-[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]amino]ethoxy]ethyl-[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]amino]pentanedioic acid?
The InChIKey is UJBRZHFBVRLNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N8O13/c42-40(43)46-28-11-7-24(8-12-28)38(58)61-30-5-1-3-26(21-30)35(54)48(23-34(52)53)17-19-60-20-18-49(32(37(56)57)15-16-33(50)51)36(55)27-4-2-6-31(22-27)62-39(59)25-9-13-29(14-10-25)47-41(44)45/h1-14,21-22,32H,15-20,23H2,(H,50,51)(H,52,53)(H,56,57)(H4,42,43,46)(H4,44,45,47).
What are the key properties of 2-[2-[2-[carboxymethyl-[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]amino]ethoxy]ethyl-[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]amino]pentanedioic acid?
2-[2-[2-[carboxymethyl-[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]amino]ethoxy]ethyl-[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]amino]pentanedioic acid has a molecular weight of 854.83 g/mol, XLogP of 1.94, 21 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[carboxymethyl-[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]amino]ethoxy]ethyl-[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]amino]pentanedioic acid is sourced from PubChem (CID 155107182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).