4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-cyclopropylbenzoic acid

C39H36F6N2O5S — CID 156851875

IUPAC4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-cyclopropylbenzoic acid
SMILESCC(C)(C)c1cc(CN(C(=O)CN(Cc2ccccc2F)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccc(C(=O)O)cc2C2CC2)cc(C2CC2)c1
InChIInChI=1S/C39H36F6N2O5S/c1-39(2,3)27-15-21(14-26(16-27)22-8-9-22)18-47(30-13-12-24(38(49)50)17-28(30)23-10-11-23)31(48)20-46(19-25-6-4-5-7-29(25)40)53(51,52)37-35(44)33(42)32(41)34(43)36(37)45/h4-7,12-17,22-23H,8-11,18-20H2,1-3H3,(H,49,50)
InChIKeyCTYCETZIPOQORH-UHFFFAOYSA-N
MW758.78 g/mol
LogP8.70
Rot. Bonds12

About 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-cyclopropylbenzoic acid

4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-cyclopropylbenzoic acid (PubChem CID 156851875) has the molecular formula C39H36F6N2O5S and a molecular weight of 758.78 g/mol. Its IUPAC name is 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-cyclopropylbenzoic acid.

Molecular Properties

Compound Name4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-cyclopropylbenzoic acid
PubChem CID156851875
Molecular FormulaC39H36F6N2O5S
Molecular Weight758.78 g/mol
Exact Mass758.22
IUPAC Name4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-cyclopropylbenzoic acid
SMILESCC(C)(C)c1cc(CN(C(=O)CN(Cc2ccccc2F)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccc(C(=O)O)cc2C2CC2)cc(C2CC2)c1
InChIInChI=1S/C39H36F6N2O5S/c1-39(2,3)27-15-21(14-26(16-27)22-8-9-22)18-47(30-13-12-24(38(49)50)17-28(30)23-10-11-23)31(48)20-46(19-25-6-4-5-7-29(25)40)53(51,52)37-35(44)33(42)32(41)34(43)36(37)45/h4-7,12-17,22-23H,8-11,18-20H2,1-3H3,(H,49,50)
InChIKeyCTYCETZIPOQORH-UHFFFAOYSA-N
XLogP8.70
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.78
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-cyclopropylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-cyclopropylbenzoic acid?
The IUPAC name of 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-cyclopropylbenzoic acid (CID 156851875) is 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-cyclopropylbenzoic acid.
What is the SMILES notation for 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-cyclopropylbenzoic acid?
The canonical SMILES for 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-cyclopropylbenzoic acid is CC(C)(C)c1cc(CN(C(=O)CN(Cc2ccccc2F)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccc(C(=O)O)cc2C2CC2)cc(C2CC2)c1.
What is the InChIKey of 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-cyclopropylbenzoic acid?
The InChIKey is CTYCETZIPOQORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36F6N2O5S/c1-39(2,3)27-15-21(14-26(16-27)22-8-9-22)18-47(30-13-12-24(38(49)50)17-28(30)23-10-11-23)31(48)20-46(19-25-6-4-5-7-29(25)40)53(51,52)37-35(44)33(42)32(41)34(43)36(37)45/h4-7,12-17,22-23H,8-11,18-20H2,1-3H3,(H,49,50).
What are the key properties of 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-cyclopropylbenzoic acid?
4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-cyclopropylbenzoic acid has a molecular weight of 758.78 g/mol, XLogP of 8.70, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-tert-butyl-5-cyclopropylphenyl)methyl-[2-[(2-fluorophenyl)methyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]amino]-3-cyclopropylbenzoic acid is sourced from PubChem (CID 156851875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).