1-N-[2-[3-[bis[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]propyl-[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide

C55H74N10O16 — CID 102479585

IUPAC1-N-[2-[3-[bis[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]propyl-[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide
SMILESCOCCNC(=O)c1cccc(C(=O)NCCN(CCCN(CCNC(=O)c2cccc(C(=O)NCCOC)c2O)CCNC(=O)c2cccc(C(=O)NCCOC)c2O)CCNC(=O)c2cccc(C(=O)NCCOC)c2O)c1O
InChIInChI=1S/C55H74N10O16/c1-78-32-22-60-52(74)40-14-5-10-36(44(40)66)48(70)56-18-28-64(29-19-57-49(71)37-11-6-15-41(45(37)67)53(75)61-23-33-79-2)26-9-27-65(30-20-58-50(72)38-12-7-16-42(46(38)68)54(76)62-24-34-80-3)31-21-59-51(73)39-13-8-17-43(47(39)69)55(77)63-25-35-81-4/h5-8,10-17,66-69H,9,18-35H2,1-4H3,(H,56,70)(H,57,71)(H,58,72)(H,59,73)(H,60,74)(H,61,75)(H,62,76)(H,63,77)
InChIKeyPTYKHWOEKQYKIM-UHFFFAOYSA-N
MW1131.25 g/mol
LogP0.03
Rot. Bonds36

About 1-N-[2-[3-[bis[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]propyl-[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide

1-N-[2-[3-[bis[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]propyl-[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide (PubChem CID 102479585) has the molecular formula C55H74N10O16 and a molecular weight of 1131.25 g/mol. Its IUPAC name is 1-N-[2-[3-[bis[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]propyl-[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[2-[3-[bis[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]propyl-[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide
PubChem CID102479585
Molecular FormulaC55H74N10O16
Molecular Weight1131.25 g/mol
Exact Mass1130.53
IUPAC Name1-N-[2-[3-[bis[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]propyl-[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide
SMILESCOCCNC(=O)c1cccc(C(=O)NCCN(CCCN(CCNC(=O)c2cccc(C(=O)NCCOC)c2O)CCNC(=O)c2cccc(C(=O)NCCOC)c2O)CCNC(=O)c2cccc(C(=O)NCCOC)c2O)c1O
InChIInChI=1S/C55H74N10O16/c1-78-32-22-60-52(74)40-14-5-10-36(44(40)66)48(70)56-18-28-64(29-19-57-49(71)37-11-6-15-41(45(37)67)53(75)61-23-33-79-2)26-9-27-65(30-20-58-50(72)38-12-7-16-42(46(38)68)54(76)62-24-34-80-3)31-21-59-51(73)39-13-8-17-43(47(39)69)55(77)63-25-35-81-4/h5-8,10-17,66-69H,9,18-35H2,1-4H3,(H,56,70)(H,57,71)(H,58,72)(H,59,73)(H,60,74)(H,61,75)(H,62,76)(H,63,77)
InChIKeyPTYKHWOEKQYKIM-UHFFFAOYSA-N
XLogP0.03
TPSA357.12 Ų
H-Bond Donors12
H-Bond Acceptors18
Rotatable Bonds36
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.25
LogP ≤ 50.03
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-N-[2-[3-[bis[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]propyl-[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(2-methoxyethyl)benzene-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

1-N,2-N-bis(2-methoxyethyl)benzene-1,2-dicarboxamide
CID 4574574
1-N-[2-[2-[bis[2-[[2-hydroxy-3-(1-phenylethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl-[2-[[2-hydroxy-3-(1-phenylethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 139247725
2,6-dihydroxy-N-(2-methoxyethyl)benzamide
CID 103748859
1-N,2-N-bis[2-[di(nonyl)amino]ethyl]benzene-1,2-dicarboxamide
CID 139956764
2,3-dihydroxy-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 104936500
2,3-dihydroxy-1-N,4-N-bis(2-methoxyethyl)benzene-1,4-dicarboxamide;dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate
CID 159716996
3-chloro-N-[2-(diethylamino)ethyl]-2-hydroxybenzamide
CID 21331733
1-N,3-N-bis(2-aminoethyl)-2-hydroxybenzene-1,3-dicarboxamide
CID 12964331
2-[(2-hydroxy-3-methoxybenzoyl)amino]ethyl carbamate
CID 83203383
3-N-[2-[2-aminoethyl-[2-[2-[[2-hydroxy-3-[2-(methylamino)ethylcarbamoyl]benzoyl]amino]ethyl-[2-[[2-hydroxy-3-(propylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]amino]ethyl]-2-hydroxy-1-N-propylbenzene-1,3-dicarboxamide
CID 139504582
2,6-dimethoxy-N-(2-methoxyethyl)benzamide
CID 4128287
2,3-difluoro-N-(3-methoxypropyl)benzamide
CID 62650844

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[3-[bis[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]propyl-[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[2-[3-[bis[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]propyl-[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide (CID 102479585) is 1-N-[2-[3-[bis[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]propyl-[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[2-[3-[bis[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]propyl-[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[2-[3-[bis[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]propyl-[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide is COCCNC(=O)c1cccc(C(=O)NCCN(CCCN(CCNC(=O)c2cccc(C(=O)NCCOC)c2O)CCNC(=O)c2cccc(C(=O)NCCOC)c2O)CCNC(=O)c2cccc(C(=O)NCCOC)c2O)c1O.
What is the InChIKey of 1-N-[2-[3-[bis[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]propyl-[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide?
The InChIKey is PTYKHWOEKQYKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H74N10O16/c1-78-32-22-60-52(74)40-14-5-10-36(44(40)66)48(70)56-18-28-64(29-19-57-49(71)37-11-6-15-41(45(37)67)53(75)61-23-33-79-2)26-9-27-65(30-20-58-50(72)38-12-7-16-42(46(38)68)54(76)62-24-34-80-3)31-21-59-51(73)39-13-8-17-43(47(39)69)55(77)63-25-35-81-4/h5-8,10-17,66-69H,9,18-35H2,1-4H3,(H,56,70)(H,57,71)(H,58,72)(H,59,73)(H,60,74)(H,61,75)(H,62,76)(H,63,77).
What are the key properties of 1-N-[2-[3-[bis[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]propyl-[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide?
1-N-[2-[3-[bis[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]propyl-[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide has a molecular weight of 1131.25 g/mol, XLogP of 0.03, 36 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-[3-[bis[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]propyl-[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 102479585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).