2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid

C121H129N13O21 — CID 159426575

IUPAC2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(-n5ccnn5)cc4)cc3)cc2)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(-n5ncnc5C)cc4)cc3)cc2)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(N(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C41H43N5O7.C40H41N5O7.C40H45N3O7/c1-3-4-5-6-7-24-52-36-22-14-33(15-23-36)41(51)53-37-20-10-31(11-21-37)26-45(27-39(48)49)40(50)32-12-16-34(17-13-32)44-38(47)25-30-8-18-35(19-9-30)46-29(2)42-28-43-46;1-2-3-4-5-6-25-51-35-21-13-32(14-22-35)40(50)52-36-19-9-30(10-20-36)27-44(28-38(47)48)39(49)31-11-15-33(16-12-31)42-37(46)26-29-7-17-34(18-8-29)45-24-23-41-43-45;1-4-5-6-7-8-25-49-35-23-15-32(16-24-35)40(48)50-36-21-11-30(12-22-36)27-43(28-38(45)46)39(47)31-13-17-33(18-14-31)41-37(44)26-29-9-19-34(20-10-29)42(2)3/h8-23,28H,3-7,24-27H2,1-2H3,(H,44,47)(H,48,49);7-24H,2-6,25-28H2,1H3,(H,42,46)(H,47,48);9-24H,4-8,25-28H2,1-3H3,(H,41,44)(H,45,46)
InChIKeyLQKWCADTBCOTAN-UHFFFAOYSA-N
MW2101.43 g/mol
LogP21.03
Rot. Bonds54

About 2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid

2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (PubChem CID 159426575) has the molecular formula C121H129N13O21 and a molecular weight of 2101.43 g/mol. Its IUPAC name is 2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
PubChem CID159426575
Molecular FormulaC121H129N13O21
Molecular Weight2101.43 g/mol
Exact Mass2099.94
IUPAC Name2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(-n5ccnn5)cc4)cc3)cc2)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(-n5ncnc5C)cc4)cc3)cc2)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(N(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C41H43N5O7.C40H41N5O7.C40H45N3O7/c1-3-4-5-6-7-24-52-36-22-14-33(15-23-36)41(51)53-37-20-10-31(11-21-37)26-45(27-39(48)49)40(50)32-12-16-34(17-13-32)44-38(47)25-30-8-18-35(19-9-30)46-29(2)42-28-43-46;1-2-3-4-5-6-25-51-35-21-13-32(14-22-35)40(50)52-36-19-9-30(10-20-36)27-44(28-38(47)48)39(49)31-11-15-33(16-12-31)42-37(46)26-29-7-17-34(18-8-29)45-24-23-41-43-45;1-4-5-6-7-8-25-49-35-23-15-32(16-24-35)40(48)50-36-21-11-30(12-22-36)27-43(28-38(45)46)39(47)31-13-17-33(18-14-31)41-37(44)26-29-9-19-34(20-10-29)42(2)3/h8-23,28H,3-7,24-27H2,1-2H3,(H,44,47)(H,48,49);7-24H,2-6,25-28H2,1H3,(H,42,46)(H,47,48);9-24H,4-8,25-28H2,1-3H3,(H,41,44)(H,45,46)
InChIKeyLQKWCADTBCOTAN-UHFFFAOYSA-N
XLogP21.03
TPSA431.38 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds54
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002101.43
LogP ≤ 521.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[4-[4-(Dimethylamino)benzoyl]oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(2-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-imidazol-1-ylbenzoyl)oxyphenyl]methyl-[4-[[2-[4-methoxy-2-(trifluoromethyl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 158145489
2-[[4-(4-Heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(tetrazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 71489066
2-[[4-(4-Heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyltetrazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 89285175
2-[[4-(4-Heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 117693974
2-[[4-(4-Heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid
CID 117693976
4-[(1-methylimidazol-2-yl)methoxy]-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 55789732
4-(1H-imidazol-1-yl)-N-[(13S,16R,19S)-16-isopropyl-13-methyl-6,15,18-trioxo-10-phenyl-2-oxa-5,8,9,11,14,17-hexaazatricyclo[19.2.2.0~8,12~]pentacosa-1(23),9,11,21,24-pentaen-19-yl]benzamide
CID 145928893
(10S)-14-[4-(1H-imidazol-1-yl)benzoyl]-10-methyl-7-phenyl-2-oxa-5,6,8,11,14,18-hexaazatricyclo[18.3.1.0~5,9~]tetracosa-1(24),6,8,20,22-pentaene-12,19-dione
CID 162630415

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid (CID 159426575) is 2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(-n5ccnn5)cc4)cc3)cc2)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(-n5ncnc5C)cc4)cc3)cc2)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(CN(CC(=O)O)C(=O)c3ccc(NC(=O)Cc4ccc(N(C)C)cc4)cc3)cc2)cc1.
What is the InChIKey of 2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?
The InChIKey is LQKWCADTBCOTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N5O7.C40H41N5O7.C40H45N3O7/c1-3-4-5-6-7-24-52-36-22-14-33(15-23-36)41(51)53-37-20-10-31(11-21-37)26-45(27-39(48)49)40(50)32-12-16-34(17-13-32)44-38(47)25-30-8-18-35(19-9-30)46-29(2)42-28-43-46;1-2-3-4-5-6-25-51-35-21-13-32(14-22-35)40(50)52-36-19-9-30(10-20-36)27-44(28-38(47)48)39(49)31-11-15-33(16-12-31)42-37(46)26-29-7-17-34(18-8-29)45-24-23-41-43-45;1-4-5-6-7-8-25-49-35-23-15-32(16-24-35)40(48)50-36-21-11-30(12-22-36)27-43(28-38(45)46)39(47)31-13-17-33(18-14-31)41-37(44)26-29-9-19-34(20-10-29)42(2)3/h8-23,28H,3-7,24-27H2,1-2H3,(H,44,47)(H,48,49);7-24H,2-6,25-28H2,1H3,(H,42,46)(H,47,48);9-24H,4-8,25-28H2,1-3H3,(H,41,44)(H,45,46).
What are the key properties of 2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid?
2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid has a molecular weight of 2101.43 g/mol, XLogP of 21.03, 54 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-[4-(dimethylamino)phenyl]acetyl]amino]benzoyl]-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(5-methyl-1,2,4-triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid;2-[[4-(4-heptoxybenzoyl)oxyphenyl]methyl-[4-[[2-[4-(triazol-1-yl)phenyl]acetyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 159426575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).