4-[[2-[[(2R)-2-bicyclo[3.1.1]heptanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3-tert-butylphenyl)methyl]amino]-2-hydroxybenzoic acid

C33H33F5N2O6S — CID 156851937

IUPAC4-[[2-[[(2R)-2-bicyclo[3.1.1]heptanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3-tert-butylphenyl)methyl]amino]-2-hydroxybenzoic acid
SMILESCC(C)(C)c1cccc(CN(C(=O)CN([C@@H]2CCC3CC2C3)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C33H33F5N2O6S/c1-33(2,3)20-6-4-5-18(13-20)15-39(21-8-9-22(32(43)44)24(41)14-21)25(42)16-40(23-10-7-17-11-19(23)12-17)47(45,46)31-29(37)27(35)26(34)28(36)30(31)38/h4-6,8-9,13-14,17,19,23,41H,7,10-12,15-16H2,1-3H3,(H,43,44)/t17?,19?,23-/m1/s1
InChIKeyKUTBLKJGUKNTNC-MCSCQSGASA-N
MW680.69 g/mol
LogP6.50
Rot. Bonds9

About 4-[[2-[[(2R)-2-bicyclo[3.1.1]heptanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3-tert-butylphenyl)methyl]amino]-2-hydroxybenzoic acid

4-[[2-[[(2R)-2-bicyclo[3.1.1]heptanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3-tert-butylphenyl)methyl]amino]-2-hydroxybenzoic acid (PubChem CID 156851937) has the molecular formula C33H33F5N2O6S and a molecular weight of 680.69 g/mol. Its IUPAC name is 4-[[2-[[(2R)-2-bicyclo[3.1.1]heptanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3-tert-butylphenyl)methyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[2-[[(2R)-2-bicyclo[3.1.1]heptanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3-tert-butylphenyl)methyl]amino]-2-hydroxybenzoic acid
PubChem CID156851937
Molecular FormulaC33H33F5N2O6S
Molecular Weight680.69 g/mol
Exact Mass680.20
IUPAC Name4-[[2-[[(2R)-2-bicyclo[3.1.1]heptanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3-tert-butylphenyl)methyl]amino]-2-hydroxybenzoic acid
SMILESCC(C)(C)c1cccc(CN(C(=O)CN([C@@H]2CCC3CC2C3)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C33H33F5N2O6S/c1-33(2,3)20-6-4-5-18(13-20)15-39(21-8-9-22(32(43)44)24(41)14-21)25(42)16-40(23-10-7-17-11-19(23)12-17)47(45,46)31-29(37)27(35)26(34)28(36)30(31)38/h4-6,8-9,13-14,17,19,23,41H,7,10-12,15-16H2,1-3H3,(H,43,44)/t17?,19?,23-/m1/s1
InChIKeyKUTBLKJGUKNTNC-MCSCQSGASA-N
XLogP6.50
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.69
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[2-[[(2R)-2-bicyclo[3.1.1]heptanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3-tert-butylphenyl)methyl]amino]-2-hydroxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(2R)-2-bicyclo[3.1.1]heptanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3-tert-butylphenyl)methyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[2-[[(2R)-2-bicyclo[3.1.1]heptanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3-tert-butylphenyl)methyl]amino]-2-hydroxybenzoic acid (CID 156851937) is 4-[[2-[[(2R)-2-bicyclo[3.1.1]heptanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3-tert-butylphenyl)methyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[2-[[(2R)-2-bicyclo[3.1.1]heptanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3-tert-butylphenyl)methyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[2-[[(2R)-2-bicyclo[3.1.1]heptanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3-tert-butylphenyl)methyl]amino]-2-hydroxybenzoic acid is CC(C)(C)c1cccc(CN(C(=O)CN([C@@H]2CCC3CC2C3)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccc(C(=O)O)c(O)c2)c1.
What is the InChIKey of 4-[[2-[[(2R)-2-bicyclo[3.1.1]heptanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3-tert-butylphenyl)methyl]amino]-2-hydroxybenzoic acid?
The InChIKey is KUTBLKJGUKNTNC-MCSCQSGASA-N. The full InChI is InChI=1S/C33H33F5N2O6S/c1-33(2,3)20-6-4-5-18(13-20)15-39(21-8-9-22(32(43)44)24(41)14-21)25(42)16-40(23-10-7-17-11-19(23)12-17)47(45,46)31-29(37)27(35)26(34)28(36)30(31)38/h4-6,8-9,13-14,17,19,23,41H,7,10-12,15-16H2,1-3H3,(H,43,44)/t17?,19?,23-/m1/s1.
What are the key properties of 4-[[2-[[(2R)-2-bicyclo[3.1.1]heptanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3-tert-butylphenyl)methyl]amino]-2-hydroxybenzoic acid?
4-[[2-[[(2R)-2-bicyclo[3.1.1]heptanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3-tert-butylphenyl)methyl]amino]-2-hydroxybenzoic acid has a molecular weight of 680.69 g/mol, XLogP of 6.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[(2R)-2-bicyclo[3.1.1]heptanyl]-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetyl]-[(3-tert-butylphenyl)methyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 156851937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).