2-[[2,3,4-tris[(2,6-dicarboxyphenyl)carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylic acid

C42H26N4O20 — CID 22768017

IUPAC2-[[2,3,4-tris[(2,6-dicarboxyphenyl)carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cccc(C(=O)O)c1NC(=O)c1ccc(C(=O)Nc2c(C(=O)O)cccc2C(=O)O)c(C(=O)Nc2c(C(=O)O)cccc2C(=O)O)c1C(=O)Nc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C42H26N4O20/c47-31(43-27-17(35(51)52)5-1-6-18(27)36(53)54)15-13-14-16(32(48)44-28-19(37(55)56)7-2-8-20(28)38(57)58)26(34(50)46-30-23(41(63)64)11-4-12-24(30)42(65)66)25(15)33(49)45-29-21(39(59)60)9-3-10-22(29)40(61)62/h1-14H,(H,43,47)(H,44,48)(H,45,49)(H,46,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)
InChIKeyMKJIUPNNWIDANV-UHFFFAOYSA-N
MW906.68 g/mol
LogP4.28
Rot. Bonds16

About 2-[[2,3,4-tris[(2,6-dicarboxyphenyl)carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylic acid

2-[[2,3,4-tris[(2,6-dicarboxyphenyl)carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 22768017) has the molecular formula C42H26N4O20 and a molecular weight of 906.68 g/mol. Its IUPAC name is 2-[[2,3,4-tris[(2,6-dicarboxyphenyl)carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-[[2,3,4-tris[(2,6-dicarboxyphenyl)carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylic acid
PubChem CID22768017
Molecular FormulaC42H26N4O20
Molecular Weight906.68 g/mol
Exact Mass906.11
IUPAC Name2-[[2,3,4-tris[(2,6-dicarboxyphenyl)carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cccc(C(=O)O)c1NC(=O)c1ccc(C(=O)Nc2c(C(=O)O)cccc2C(=O)O)c(C(=O)Nc2c(C(=O)O)cccc2C(=O)O)c1C(=O)Nc1c(C(=O)O)cccc1C(=O)O
InChIInChI=1S/C42H26N4O20/c47-31(43-27-17(35(51)52)5-1-6-18(27)36(53)54)15-13-14-16(32(48)44-28-19(37(55)56)7-2-8-20(28)38(57)58)26(34(50)46-30-23(41(63)64)11-4-12-24(30)42(65)66)25(15)33(49)45-29-21(39(59)60)9-3-10-22(29)40(61)62/h1-14H,(H,43,47)(H,44,48)(H,45,49)(H,46,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)
InChIKeyMKJIUPNNWIDANV-UHFFFAOYSA-N
XLogP4.28
TPSA414.80 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.68
LogP ≤ 54.28
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

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Related Compounds

2-[(2,6-dihydroxybenzoyl)amino]-3-fluorobenzoic acid
CID 107688173
2-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylic acid
CID 21152114
3-chloro-2-[(2,5-dichlorobenzoyl)amino]benzoic acid
CID 107047080
3-chloro-2-[(2-methylbenzoyl)amino]benzoic acid
CID 23208226
3-chloro-2-[(2,4-dibromobenzoyl)amino]benzoic acid
CID 107938398
3-bromo-2-[(2,4-dimethylbenzoyl)amino]benzoic acid
CID 63113012
3-bromo-2-[(2,4-dichlorobenzoyl)amino]benzoic acid
CID 63112414
2-[(2,3-dichlorobenzoyl)amino]-3-fluorobenzoic acid
CID 81497353
3-chloro-2-[(4-fluoro-2-hydroxybenzoyl)amino]benzoic acid
CID 107046351
3-bromo-2-[(2,5-dihydroxybenzoyl)amino]benzoic acid
CID 107721654
2-[(5-bromo-2-chlorobenzoyl)amino]-3-chlorobenzoic acid
CID 107046721
2-[(2-bromo-4-fluorobenzoyl)amino]-3-methylbenzoic acid
CID 16771478

Frequently Asked Questions

What is the IUPAC name of 2-[[2,3,4-tris[(2,6-dicarboxyphenyl)carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 2-[[2,3,4-tris[(2,6-dicarboxyphenyl)carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylic acid (CID 22768017) is 2-[[2,3,4-tris[(2,6-dicarboxyphenyl)carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-[[2,3,4-tris[(2,6-dicarboxyphenyl)carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-[[2,3,4-tris[(2,6-dicarboxyphenyl)carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylic acid is O=C(O)c1cccc(C(=O)O)c1NC(=O)c1ccc(C(=O)Nc2c(C(=O)O)cccc2C(=O)O)c(C(=O)Nc2c(C(=O)O)cccc2C(=O)O)c1C(=O)Nc1c(C(=O)O)cccc1C(=O)O.
What is the InChIKey of 2-[[2,3,4-tris[(2,6-dicarboxyphenyl)carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is MKJIUPNNWIDANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4O20/c47-31(43-27-17(35(51)52)5-1-6-18(27)36(53)54)15-13-14-16(32(48)44-28-19(37(55)56)7-2-8-20(28)38(57)58)26(34(50)46-30-23(41(63)64)11-4-12-24(30)42(65)66)25(15)33(49)45-29-21(39(59)60)9-3-10-22(29)40(61)62/h1-14H,(H,43,47)(H,44,48)(H,45,49)(H,46,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66).
What are the key properties of 2-[[2,3,4-tris[(2,6-dicarboxyphenyl)carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylic acid?
2-[[2,3,4-tris[(2,6-dicarboxyphenyl)carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 906.68 g/mol, XLogP of 4.28, 16 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,3,4-tris[(2,6-dicarboxyphenyl)carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 22768017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).