2-[4-[4-[5-[1-[4-[5-[4-(carboxymethyl)phenyl]-2-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]-2-chlorophenyl]ethoxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]acetic acid

C53H45Cl2N7O8 — CID 123354794

IUPAC2-[4-[4-[5-[1-[4-[5-[4-(carboxymethyl)phenyl]-2-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]-2-chlorophenyl]ethoxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]acetic acid
SMILESCc1nnn(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccc(-c2cc(-c3ccc(CC(=O)O)cc3)ccc2-c2cnn(C)c2NC(=O)OC(C)c2ccccc2Cl)cc1Cl
InChIInChI=1S/C53H45Cl2N7O8/c1-30-50(62(60-59-30)40-21-17-36(18-22-40)35-13-9-33(10-14-35)25-48(63)64)57-52(67)70-32(3)42-23-20-39(28-47(42)55)44-27-38(37-15-11-34(12-16-37)26-49(65)66)19-24-43(44)45-29-56-61(4)51(45)58-53(68)69-31(2)41-7-5-6-8-46(41)54/h5-24,27-29,31-32H,25-26H2,1-4H3,(H,57,67)(H,58,68)(H,63,64)(H,65,66)
InChIKeyDQFIBTJJWDFQCL-UHFFFAOYSA-N
MW978.89 g/mol
LogP12.16
Rot. Bonds15

About 2-[4-[4-[5-[1-[4-[5-[4-(carboxymethyl)phenyl]-2-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]-2-chlorophenyl]ethoxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]acetic acid

2-[4-[4-[5-[1-[4-[5-[4-(carboxymethyl)phenyl]-2-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]-2-chlorophenyl]ethoxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]acetic acid (PubChem CID 123354794) has the molecular formula C53H45Cl2N7O8 and a molecular weight of 978.89 g/mol. Its IUPAC name is 2-[4-[4-[5-[1-[4-[5-[4-(carboxymethyl)phenyl]-2-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]-2-chlorophenyl]ethoxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[5-[1-[4-[5-[4-(carboxymethyl)phenyl]-2-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]-2-chlorophenyl]ethoxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]acetic acid
PubChem CID123354794
Molecular FormulaC53H45Cl2N7O8
Molecular Weight978.89 g/mol
Exact Mass977.27
IUPAC Name2-[4-[4-[5-[1-[4-[5-[4-(carboxymethyl)phenyl]-2-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]-2-chlorophenyl]ethoxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]acetic acid
SMILESCc1nnn(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccc(-c2cc(-c3ccc(CC(=O)O)cc3)ccc2-c2cnn(C)c2NC(=O)OC(C)c2ccccc2Cl)cc1Cl
InChIInChI=1S/C53H45Cl2N7O8/c1-30-50(62(60-59-30)40-21-17-36(18-22-40)35-13-9-33(10-14-35)25-48(63)64)57-52(67)70-32(3)42-23-20-39(28-47(42)55)44-27-38(37-15-11-34(12-16-37)26-49(65)66)19-24-43(44)45-29-56-61(4)51(45)58-53(68)69-31(2)41-7-5-6-8-46(41)54/h5-24,27-29,31-32H,25-26H2,1-4H3,(H,57,67)(H,58,68)(H,63,64)(H,65,66)
InChIKeyDQFIBTJJWDFQCL-UHFFFAOYSA-N
XLogP12.16
TPSA199.79 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.89
LogP ≤ 512.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[4-[5-[1-[4-[5-[4-(carboxymethyl)phenyl]-2-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]-2-chlorophenyl]ethoxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]acetic acid with MolForge

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Related Compounds

2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid
CID 70819507
2-[4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]phenyl]acetic acid
CID 71266530
2-[4-[4-[1-methyl-5-(3-methylbutan-2-yloxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]acetic acid
CID 70856580
[(2R)-3-methylbutan-2-yl] N-[5-methyl-3-(4-phenylphenyl)triazol-4-yl]carbamate
CID 141383701
ethyl 2-chloro-5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]benzoate
CID 70856237
[(1R)-1-(2-chlorophenyl)ethyl] N-[4-[5-(methoxymethoxy)-6-methyl-2-pyridinyl]-1-methylpyrazol-5-yl]carbamate
CID 175909953
2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methylfuran-3-yl]phenyl]phenyl]acetic acid
CID 71266603
2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-methylphenyl]acetic acid
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1-(2-fluorophenyl)ethyl N-[1-methyl-4-(4-phenylphenyl)pyrazol-5-yl]carbamate
CID 141384399
2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid
CID 70875811
[(1R)-1-(2-chlorophenyl)ethyl] N-[1-(4-bromophenyl)-4-chloropyrazol-5-yl]carbamate
CID 153378753
2-[4-[4-[5-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-[1-[4-[5-[4-(carboxymethyl)phenyl]-2-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]-2-chlorophenyl]ethoxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[5-[1-[4-[5-[4-(carboxymethyl)phenyl]-2-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]-2-chlorophenyl]ethoxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]acetic acid (CID 123354794) is 2-[4-[4-[5-[1-[4-[5-[4-(carboxymethyl)phenyl]-2-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]-2-chlorophenyl]ethoxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[5-[1-[4-[5-[4-(carboxymethyl)phenyl]-2-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]-2-chlorophenyl]ethoxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[5-[1-[4-[5-[4-(carboxymethyl)phenyl]-2-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]-2-chlorophenyl]ethoxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]acetic acid is Cc1nnn(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccc(-c2cc(-c3ccc(CC(=O)O)cc3)ccc2-c2cnn(C)c2NC(=O)OC(C)c2ccccc2Cl)cc1Cl.
What is the InChIKey of 2-[4-[4-[5-[1-[4-[5-[4-(carboxymethyl)phenyl]-2-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]-2-chlorophenyl]ethoxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]acetic acid?
The InChIKey is DQFIBTJJWDFQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H45Cl2N7O8/c1-30-50(62(60-59-30)40-21-17-36(18-22-40)35-13-9-33(10-14-35)25-48(63)64)57-52(67)70-32(3)42-23-20-39(28-47(42)55)44-27-38(37-15-11-34(12-16-37)26-49(65)66)19-24-43(44)45-29-56-61(4)51(45)58-53(68)69-31(2)41-7-5-6-8-46(41)54/h5-24,27-29,31-32H,25-26H2,1-4H3,(H,57,67)(H,58,68)(H,63,64)(H,65,66).
What are the key properties of 2-[4-[4-[5-[1-[4-[5-[4-(carboxymethyl)phenyl]-2-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]-2-chlorophenyl]ethoxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]acetic acid?
2-[4-[4-[5-[1-[4-[5-[4-(carboxymethyl)phenyl]-2-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]-2-chlorophenyl]ethoxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]acetic acid has a molecular weight of 978.89 g/mol, XLogP of 12.16, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[5-[1-[4-[5-[4-(carboxymethyl)phenyl]-2-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]-2-chlorophenyl]ethoxycarbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 123354794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).