2-[[4-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]benzoyl]-[[4-[5-[3-methyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid

C38H35N5O6 — CID 123450866

IUPAC2-[[4-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]benzoyl]-[[4-[5-[3-methyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
SMILESCc1ccc(C2C=CC(c3nc(-c4ccc(CN(CC(=O)O)C(=O)c5ccc(NC(=O)c6nc(C)oc6C)cc5)cc4)no3)=CC2C)cc1
InChIInChI=1S/C38H35N5O6/c1-22-5-9-27(10-6-22)32-18-15-30(19-23(32)2)37-41-35(42-49-37)28-11-7-26(8-12-28)20-43(21-33(44)45)38(47)29-13-16-31(17-14-29)40-36(46)34-24(3)48-25(4)39-34/h5-19,23,32H,20-21H2,1-4H3,(H,40,46)(H,44,45)
InChIKeyDRMJTSXQILQZLO-UHFFFAOYSA-N
MW657.73 g/mol
LogP7.00
Rot. Bonds10

About 2-[[4-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]benzoyl]-[[4-[5-[3-methyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid

2-[[4-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]benzoyl]-[[4-[5-[3-methyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (PubChem CID 123450866) has the molecular formula C38H35N5O6 and a molecular weight of 657.73 g/mol. Its IUPAC name is 2-[[4-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]benzoyl]-[[4-[5-[3-methyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]benzoyl]-[[4-[5-[3-methyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
PubChem CID123450866
Molecular FormulaC38H35N5O6
Molecular Weight657.73 g/mol
Exact Mass657.26
IUPAC Name2-[[4-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]benzoyl]-[[4-[5-[3-methyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid
SMILESCc1ccc(C2C=CC(c3nc(-c4ccc(CN(CC(=O)O)C(=O)c5ccc(NC(=O)c6nc(C)oc6C)cc5)cc4)no3)=CC2C)cc1
InChIInChI=1S/C38H35N5O6/c1-22-5-9-27(10-6-22)32-18-15-30(19-23(32)2)37-41-35(42-49-37)28-11-7-26(8-12-28)20-43(21-33(44)45)38(47)29-13-16-31(17-14-29)40-36(46)34-24(3)48-25(4)39-34/h5-19,23,32H,20-21H2,1-4H3,(H,40,46)(H,44,45)
InChIKeyDRMJTSXQILQZLO-UHFFFAOYSA-N
XLogP7.00
TPSA151.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.73
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]benzoyl]-[[4-[5-[3-methyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]benzoyl]-[[4-[5-[3-methyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[[4-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]benzoyl]-[[4-[5-[3-methyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid (CID 123450866) is 2-[[4-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]benzoyl]-[[4-[5-[3-methyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]benzoyl]-[[4-[5-[3-methyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]benzoyl]-[[4-[5-[3-methyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid is Cc1ccc(C2C=CC(c3nc(-c4ccc(CN(CC(=O)O)C(=O)c5ccc(NC(=O)c6nc(C)oc6C)cc5)cc4)no3)=CC2C)cc1.
What is the InChIKey of 2-[[4-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]benzoyl]-[[4-[5-[3-methyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?
The InChIKey is DRMJTSXQILQZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N5O6/c1-22-5-9-27(10-6-22)32-18-15-30(19-23(32)2)37-41-35(42-49-37)28-11-7-26(8-12-28)20-43(21-33(44)45)38(47)29-13-16-31(17-14-29)40-36(46)34-24(3)48-25(4)39-34/h5-19,23,32H,20-21H2,1-4H3,(H,40,46)(H,44,45).
What are the key properties of 2-[[4-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]benzoyl]-[[4-[5-[3-methyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid?
2-[[4-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]benzoyl]-[[4-[5-[3-methyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid has a molecular weight of 657.73 g/mol, XLogP of 7.00, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,5-dimethyl-1,3-oxazole-4-carbonyl)amino]benzoyl]-[[4-[5-[3-methyl-4-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 123450866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).