2-[3-[4-[3-[4-[1-[[4-[4-[3-(3-carboxyanilino)-3-oxoprop-1-ynyl]phenyl]-1-methylpyrazol-5-yl]carbamoyloxy]ethyl]phenyl]-1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]prop-2-ynoylamino]benzoic acid

C58H46N8O10 — CID 123202774

IUPAC2-[3-[4-[3-[4-[1-[[4-[4-[3-(3-carboxyanilino)-3-oxoprop-1-ynyl]phenyl]-1-methylpyrazol-5-yl]carbamoyloxy]ethyl]phenyl]-1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]prop-2-ynoylamino]benzoic acid
SMILESCC(OC(=O)Nc1c(-c2ccc(C#CC(=O)Nc3cccc(C(=O)O)c3)cc2)cnn1C)c1ccc(-c2nn(C)c(NC(=O)OC(C)c3ccccc3)c2-c2ccc(C#CC(=O)Nc3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C58H46N8O10/c1-35(39-11-6-5-7-12-39)75-58(74)63-54-51(42-25-19-38(20-26-42)22-32-50(68)61-48-16-9-8-15-46(48)56(71)72)52(64-66(54)4)43-29-27-40(28-30-43)36(2)76-57(73)62-53-47(34-59-65(53)3)41-23-17-37(18-24-41)21-31-49(67)60-45-14-10-13-44(33-45)55(69)70/h5-20,23-30,33-36H,1-4H3,(H,60,67)(H,61,68)(H,62,73)(H,63,74)(H,69,70)(H,71,72)
InChIKeyMPEFIZHTMVRBKS-UHFFFAOYSA-N
MW1015.05 g/mol
LogP10.15
Rot. Bonds13

About 2-[3-[4-[3-[4-[1-[[4-[4-[3-(3-carboxyanilino)-3-oxoprop-1-ynyl]phenyl]-1-methylpyrazol-5-yl]carbamoyloxy]ethyl]phenyl]-1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]prop-2-ynoylamino]benzoic acid

2-[3-[4-[3-[4-[1-[[4-[4-[3-(3-carboxyanilino)-3-oxoprop-1-ynyl]phenyl]-1-methylpyrazol-5-yl]carbamoyloxy]ethyl]phenyl]-1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]prop-2-ynoylamino]benzoic acid (PubChem CID 123202774) has the molecular formula C58H46N8O10 and a molecular weight of 1015.05 g/mol. Its IUPAC name is 2-[3-[4-[3-[4-[1-[[4-[4-[3-(3-carboxyanilino)-3-oxoprop-1-ynyl]phenyl]-1-methylpyrazol-5-yl]carbamoyloxy]ethyl]phenyl]-1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]prop-2-ynoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-[4-[3-[4-[1-[[4-[4-[3-(3-carboxyanilino)-3-oxoprop-1-ynyl]phenyl]-1-methylpyrazol-5-yl]carbamoyloxy]ethyl]phenyl]-1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]prop-2-ynoylamino]benzoic acid
PubChem CID123202774
Molecular FormulaC58H46N8O10
Molecular Weight1015.05 g/mol
Exact Mass1014.33
IUPAC Name2-[3-[4-[3-[4-[1-[[4-[4-[3-(3-carboxyanilino)-3-oxoprop-1-ynyl]phenyl]-1-methylpyrazol-5-yl]carbamoyloxy]ethyl]phenyl]-1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]prop-2-ynoylamino]benzoic acid
SMILESCC(OC(=O)Nc1c(-c2ccc(C#CC(=O)Nc3cccc(C(=O)O)c3)cc2)cnn1C)c1ccc(-c2nn(C)c(NC(=O)OC(C)c3ccccc3)c2-c2ccc(C#CC(=O)Nc3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C58H46N8O10/c1-35(39-11-6-5-7-12-39)75-58(74)63-54-51(42-25-19-38(20-26-42)22-32-50(68)61-48-16-9-8-15-46(48)56(71)72)52(64-66(54)4)43-29-27-40(28-30-43)36(2)76-57(73)62-53-47(34-59-65(53)3)41-23-17-37(18-24-41)21-31-49(67)60-45-14-10-13-44(33-45)55(69)70/h5-20,23-30,33-36H,1-4H3,(H,60,67)(H,61,68)(H,62,73)(H,63,74)(H,69,70)(H,71,72)
InChIKeyMPEFIZHTMVRBKS-UHFFFAOYSA-N
XLogP10.15
TPSA245.10 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001015.05
LogP ≤ 510.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[3-[4-[3-[4-[1-[[4-[4-[3-(3-carboxyanilino)-3-oxoprop-1-ynyl]phenyl]-1-methylpyrazol-5-yl]carbamoyloxy]ethyl]phenyl]-1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]prop-2-ynoylamino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-[4-[1-[[4-[4-[3-(3-carboxyanilino)-3-oxoprop-1-ynyl]phenyl]-1-methylpyrazol-5-yl]carbamoyloxy]ethyl]phenyl]-1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]prop-2-ynoylamino]benzoic acid?
The IUPAC name of 2-[3-[4-[3-[4-[1-[[4-[4-[3-(3-carboxyanilino)-3-oxoprop-1-ynyl]phenyl]-1-methylpyrazol-5-yl]carbamoyloxy]ethyl]phenyl]-1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]prop-2-ynoylamino]benzoic acid (CID 123202774) is 2-[3-[4-[3-[4-[1-[[4-[4-[3-(3-carboxyanilino)-3-oxoprop-1-ynyl]phenyl]-1-methylpyrazol-5-yl]carbamoyloxy]ethyl]phenyl]-1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]prop-2-ynoylamino]benzoic acid.
What is the SMILES notation for 2-[3-[4-[3-[4-[1-[[4-[4-[3-(3-carboxyanilino)-3-oxoprop-1-ynyl]phenyl]-1-methylpyrazol-5-yl]carbamoyloxy]ethyl]phenyl]-1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]prop-2-ynoylamino]benzoic acid?
The canonical SMILES for 2-[3-[4-[3-[4-[1-[[4-[4-[3-(3-carboxyanilino)-3-oxoprop-1-ynyl]phenyl]-1-methylpyrazol-5-yl]carbamoyloxy]ethyl]phenyl]-1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]prop-2-ynoylamino]benzoic acid is CC(OC(=O)Nc1c(-c2ccc(C#CC(=O)Nc3cccc(C(=O)O)c3)cc2)cnn1C)c1ccc(-c2nn(C)c(NC(=O)OC(C)c3ccccc3)c2-c2ccc(C#CC(=O)Nc3ccccc3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[3-[4-[3-[4-[1-[[4-[4-[3-(3-carboxyanilino)-3-oxoprop-1-ynyl]phenyl]-1-methylpyrazol-5-yl]carbamoyloxy]ethyl]phenyl]-1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]prop-2-ynoylamino]benzoic acid?
The InChIKey is MPEFIZHTMVRBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H46N8O10/c1-35(39-11-6-5-7-12-39)75-58(74)63-54-51(42-25-19-38(20-26-42)22-32-50(68)61-48-16-9-8-15-46(48)56(71)72)52(64-66(54)4)43-29-27-40(28-30-43)36(2)76-57(73)62-53-47(34-59-65(53)3)41-23-17-37(18-24-41)21-31-49(67)60-45-14-10-13-44(33-45)55(69)70/h5-20,23-30,33-36H,1-4H3,(H,60,67)(H,61,68)(H,62,73)(H,63,74)(H,69,70)(H,71,72).
What are the key properties of 2-[3-[4-[3-[4-[1-[[4-[4-[3-(3-carboxyanilino)-3-oxoprop-1-ynyl]phenyl]-1-methylpyrazol-5-yl]carbamoyloxy]ethyl]phenyl]-1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]prop-2-ynoylamino]benzoic acid?
2-[3-[4-[3-[4-[1-[[4-[4-[3-(3-carboxyanilino)-3-oxoprop-1-ynyl]phenyl]-1-methylpyrazol-5-yl]carbamoyloxy]ethyl]phenyl]-1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]prop-2-ynoylamino]benzoic acid has a molecular weight of 1015.05 g/mol, XLogP of 10.15, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[3-[4-[1-[[4-[4-[3-(3-carboxyanilino)-3-oxoprop-1-ynyl]phenyl]-1-methylpyrazol-5-yl]carbamoyloxy]ethyl]phenyl]-1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]prop-2-ynoylamino]benzoic acid is sourced from PubChem (CID 123202774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).