5-[4-[[3-[4-[[3-(4-aminophenoxy)-5-[[4-[3,5-bis[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]phenoxy]phenyl]carbamoyl]benzoyl]amino]phenoxy]-5-[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid

C98H65N7O29 — CID 101423023

IUPAC5-[4-[[3-[4-[[3-(4-aminophenoxy)-5-[[4-[3,5-bis[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]phenoxy]phenyl]carbamoyl]benzoyl]amino]phenoxy]-5-[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid
SMILESNc1ccc(Oc2cc(C(=O)Nc3ccc(Oc4cc(C(=O)Nc5ccc(Oc6cc(C(=O)O)cc(C(=O)O)c6)cc5)cc(C(=O)Nc5ccc(Oc6cc(C(=O)O)cc(C(=O)O)c6)cc5)c4)cc3)cc(C(=O)Nc3ccc(Oc4cc(C(=O)Nc5ccc(Oc6cc(C(=O)O)cc(C(=O)O)c6)cc5)cc(C(=O)Nc5ccc(Oc6cc(C(=O)O)cc(C(=O)O)c6)cc5)c4)cc3)c2)cc1
InChIInChI=1S/C98H65N7O29/c99-64-1-15-71(16-2-64)128-78-36-50(85(106)100-65-3-17-72(18-4-65)129-79-38-52(87(108)102-67-7-21-74(22-8-67)131-81-42-56(91(112)113)32-57(43-81)92(114)115)30-53(39-79)88(109)103-68-9-23-75(24-10-68)132-82-44-58(93(116)117)33-59(45-82)94(118)119)29-51(37-78)86(107)101-66-5-19-73(20-6-66)130-80-40-54(89(110)104-69-11-25-76(26-12-69)133-83-46-60(95(120)121)34-61(47-83)96(122)123)31-55(41-80)90(111)105-70-13-27-77(28-14-70)134-84-48-62(97(124)125)35-63(49-84)98(126)127/h1-49H,99H2,(H,100,106)(H,101,107)(H,102,108)(H,103,109)(H,104,110)(H,105,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)
InChIKeyBYJLCRAABNRSAI-UHFFFAOYSA-N
MW1804.62 g/mol
LogP18.91
Rot. Bonds34

About 5-[4-[[3-[4-[[3-(4-aminophenoxy)-5-[[4-[3,5-bis[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]phenoxy]phenyl]carbamoyl]benzoyl]amino]phenoxy]-5-[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid

5-[4-[[3-[4-[[3-(4-aminophenoxy)-5-[[4-[3,5-bis[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]phenoxy]phenyl]carbamoyl]benzoyl]amino]phenoxy]-5-[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid (PubChem CID 101423023) has the molecular formula C98H65N7O29 and a molecular weight of 1804.62 g/mol. Its IUPAC name is 5-[4-[[3-[4-[[3-(4-aminophenoxy)-5-[[4-[3,5-bis[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]phenoxy]phenyl]carbamoyl]benzoyl]amino]phenoxy]-5-[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[4-[[3-[4-[[3-(4-aminophenoxy)-5-[[4-[3,5-bis[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]phenoxy]phenyl]carbamoyl]benzoyl]amino]phenoxy]-5-[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid
PubChem CID101423023
Molecular FormulaC98H65N7O29
Molecular Weight1804.62 g/mol
Exact Mass1803.38
IUPAC Name5-[4-[[3-[4-[[3-(4-aminophenoxy)-5-[[4-[3,5-bis[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]phenoxy]phenyl]carbamoyl]benzoyl]amino]phenoxy]-5-[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid
SMILESNc1ccc(Oc2cc(C(=O)Nc3ccc(Oc4cc(C(=O)Nc5ccc(Oc6cc(C(=O)O)cc(C(=O)O)c6)cc5)cc(C(=O)Nc5ccc(Oc6cc(C(=O)O)cc(C(=O)O)c6)cc5)c4)cc3)cc(C(=O)Nc3ccc(Oc4cc(C(=O)Nc5ccc(Oc6cc(C(=O)O)cc(C(=O)O)c6)cc5)cc(C(=O)Nc5ccc(Oc6cc(C(=O)O)cc(C(=O)O)c6)cc5)c4)cc3)c2)cc1
InChIInChI=1S/C98H65N7O29/c99-64-1-15-71(16-2-64)128-78-36-50(85(106)100-65-3-17-72(18-4-65)129-79-38-52(87(108)102-67-7-21-74(22-8-67)131-81-42-56(91(112)113)32-57(43-81)92(114)115)30-53(39-79)88(109)103-68-9-23-75(24-10-68)132-82-44-58(93(116)117)33-59(45-82)94(118)119)29-51(37-78)86(107)101-66-5-19-73(20-6-66)130-80-40-54(89(110)104-69-11-25-76(26-12-69)133-83-46-60(95(120)121)34-61(47-83)96(122)123)31-55(41-80)90(111)105-70-13-27-77(28-14-70)134-84-48-62(97(124)125)35-63(49-84)98(126)127/h1-49H,99H2,(H,100,106)(H,101,107)(H,102,108)(H,103,109)(H,104,110)(H,105,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)
InChIKeyBYJLCRAABNRSAI-UHFFFAOYSA-N
XLogP18.91
TPSA563.63 Ų
H-Bond Donors15
H-Bond Acceptors22
Rotatable Bonds34
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001804.62
LogP ≤ 518.91
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-[4-[[3-[4-[[3-(4-aminophenoxy)-5-[[4-[3,5-bis[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]phenoxy]phenyl]carbamoyl]benzoyl]amino]phenoxy]-5-[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid with MolForge

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Related Compounds

4-[[4-[4-[(4-carboxyphenyl)carbamoyl]phenoxy]benzoyl]amino]benzoic acid
CID 1113230
3-amino-5-[4-(3-amino-5-carboxyphenoxy)phenoxy]benzoic acid
CID 139816364
1-N,3-N-bis(4-phenoxyphenyl)benzene-1,3-dicarboxamide
CID 3090014
3-N-[4-(4-aminophenoxy)phenyl]-1-N-[4-[4-[2-[3-[[4-(4-aminophenoxy)phenyl]carbamoyl]phenyl]-2-oxoethyl]phenoxy]phenyl]benzene-1,3-dicarboxamide
CID 158091007
aniline;4-naphthalen-2-yloxybenzoic acid;4-naphthalen-2-yloxy-N-phenylbenzamide
CID 157366333
4-(3-aminophenoxy)-N-[4-(3-aminophenoxy)phenyl]benzamide
CID 141323890
1-N,3-N-bis[3-(4-aminophenoxy)-4-methylphenyl]-5-hydroxybenzene-1,3-dicarboxamide
CID 19832585
1-N,3-N-bis[4-(4-aminophenyl)phenyl]-5-hydroxybenzene-1,3-dicarboxamide
CID 139769454
N-(4-aminophenyl)-2-hydroxy-6-oxo-1H-pyridine-4-carboxamide
CID 63215140
N-(4-aminophenyl)-3-methoxybenzamide
CID 8566724
4-amino-N-(4-propan-2-yloxyphenyl)benzamide
CID 28722589
5-aminobenzene-1,3-dicarboxylic acid;benzene-1,4-diamine
CID 142851105

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-[4-[[3-(4-aminophenoxy)-5-[[4-[3,5-bis[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]phenoxy]phenyl]carbamoyl]benzoyl]amino]phenoxy]-5-[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[4-[[3-[4-[[3-(4-aminophenoxy)-5-[[4-[3,5-bis[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]phenoxy]phenyl]carbamoyl]benzoyl]amino]phenoxy]-5-[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid (CID 101423023) is 5-[4-[[3-[4-[[3-(4-aminophenoxy)-5-[[4-[3,5-bis[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]phenoxy]phenyl]carbamoyl]benzoyl]amino]phenoxy]-5-[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[4-[[3-[4-[[3-(4-aminophenoxy)-5-[[4-[3,5-bis[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]phenoxy]phenyl]carbamoyl]benzoyl]amino]phenoxy]-5-[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[4-[[3-[4-[[3-(4-aminophenoxy)-5-[[4-[3,5-bis[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]phenoxy]phenyl]carbamoyl]benzoyl]amino]phenoxy]-5-[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid is Nc1ccc(Oc2cc(C(=O)Nc3ccc(Oc4cc(C(=O)Nc5ccc(Oc6cc(C(=O)O)cc(C(=O)O)c6)cc5)cc(C(=O)Nc5ccc(Oc6cc(C(=O)O)cc(C(=O)O)c6)cc5)c4)cc3)cc(C(=O)Nc3ccc(Oc4cc(C(=O)Nc5ccc(Oc6cc(C(=O)O)cc(C(=O)O)c6)cc5)cc(C(=O)Nc5ccc(Oc6cc(C(=O)O)cc(C(=O)O)c6)cc5)c4)cc3)c2)cc1.
What is the InChIKey of 5-[4-[[3-[4-[[3-(4-aminophenoxy)-5-[[4-[3,5-bis[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]phenoxy]phenyl]carbamoyl]benzoyl]amino]phenoxy]-5-[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid?
The InChIKey is BYJLCRAABNRSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H65N7O29/c99-64-1-15-71(16-2-64)128-78-36-50(85(106)100-65-3-17-72(18-4-65)129-79-38-52(87(108)102-67-7-21-74(22-8-67)131-81-42-56(91(112)113)32-57(43-81)92(114)115)30-53(39-79)88(109)103-68-9-23-75(24-10-68)132-82-44-58(93(116)117)33-59(45-82)94(118)119)29-51(37-78)86(107)101-66-5-19-73(20-6-66)130-80-40-54(89(110)104-69-11-25-76(26-12-69)133-83-46-60(95(120)121)34-61(47-83)96(122)123)31-55(41-80)90(111)105-70-13-27-77(28-14-70)134-84-48-62(97(124)125)35-63(49-84)98(126)127/h1-49H,99H2,(H,100,106)(H,101,107)(H,102,108)(H,103,109)(H,104,110)(H,105,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127).
What are the key properties of 5-[4-[[3-[4-[[3-(4-aminophenoxy)-5-[[4-[3,5-bis[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]phenoxy]phenyl]carbamoyl]benzoyl]amino]phenoxy]-5-[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid?
5-[4-[[3-[4-[[3-(4-aminophenoxy)-5-[[4-[3,5-bis[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]phenoxy]phenyl]carbamoyl]benzoyl]amino]phenoxy]-5-[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid has a molecular weight of 1804.62 g/mol, XLogP of 18.91, 34 rotatable bonds, 15 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3-[4-[[3-(4-aminophenoxy)-5-[[4-[3,5-bis[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]phenoxy]phenyl]carbamoyl]benzoyl]amino]phenoxy]-5-[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 101423023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).