2-[4-[[2-ethylsulfanyl-4-methyl-6-[[(2S)-2-phenylpropyl]carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid

C34H33N3O3S — CID 127035391

IUPAC2-[4-[[2-ethylsulfanyl-4-methyl-6-[[(2S)-2-phenylpropyl]carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCSc1nc2c(C)cc(C(=O)NC[C@@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C34H33N3O3S/c1-4-41-34-36-31-22(2)18-27(32(38)35-20-23(3)25-10-6-5-7-11-25)19-30(31)37(34)21-24-14-16-26(17-15-24)28-12-8-9-13-29(28)33(39)40/h5-19,23H,4,20-21H2,1-3H3,(H,35,38)(H,39,40)/t23-/m1/s1
InChIKeyFWZUAHSNDPMYKQ-HSZRJFAPSA-N
MW563.72 g/mol
LogP7.40
Rot. Bonds10

About 2-[4-[[2-ethylsulfanyl-4-methyl-6-[[(2S)-2-phenylpropyl]carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2-ethylsulfanyl-4-methyl-6-[[(2S)-2-phenylpropyl]carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 127035391) has the molecular formula C34H33N3O3S and a molecular weight of 563.72 g/mol. Its IUPAC name is 2-[4-[[2-ethylsulfanyl-4-methyl-6-[[(2S)-2-phenylpropyl]carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-ethylsulfanyl-4-methyl-6-[[(2S)-2-phenylpropyl]carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID127035391
Molecular FormulaC34H33N3O3S
Molecular Weight563.72 g/mol
Exact Mass563.22
IUPAC Name2-[4-[[2-ethylsulfanyl-4-methyl-6-[[(2S)-2-phenylpropyl]carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCSc1nc2c(C)cc(C(=O)NC[C@@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C34H33N3O3S/c1-4-41-34-36-31-22(2)18-27(32(38)35-20-23(3)25-10-6-5-7-11-25)19-30(31)37(34)21-24-14-16-26(17-15-24)28-12-8-9-13-29(28)33(39)40/h5-19,23H,4,20-21H2,1-3H3,(H,35,38)(H,39,40)/t23-/m1/s1
InChIKeyFWZUAHSNDPMYKQ-HSZRJFAPSA-N
XLogP7.40
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.72
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-ethylsulfanyl-4-methyl-6-[[(2S)-2-phenylpropyl]carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-ethylsulfanyl-4-methyl-6-[[(2S)-2-phenylpropyl]carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 127035391) is 2-[4-[[2-ethylsulfanyl-4-methyl-6-[[(2S)-2-phenylpropyl]carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-ethylsulfanyl-4-methyl-6-[[(2S)-2-phenylpropyl]carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-ethylsulfanyl-4-methyl-6-[[(2S)-2-phenylpropyl]carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid is CCSc1nc2c(C)cc(C(=O)NC[C@@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-ethylsulfanyl-4-methyl-6-[[(2S)-2-phenylpropyl]carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is FWZUAHSNDPMYKQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H33N3O3S/c1-4-41-34-36-31-22(2)18-27(32(38)35-20-23(3)25-10-6-5-7-11-25)19-30(31)37(34)21-24-14-16-26(17-15-24)28-12-8-9-13-29(28)33(39)40/h5-19,23H,4,20-21H2,1-3H3,(H,35,38)(H,39,40)/t23-/m1/s1.
What are the key properties of 2-[4-[[2-ethylsulfanyl-4-methyl-6-[[(2S)-2-phenylpropyl]carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-ethylsulfanyl-4-methyl-6-[[(2S)-2-phenylpropyl]carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 563.72 g/mol, XLogP of 7.40, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-ethylsulfanyl-4-methyl-6-[[(2S)-2-phenylpropyl]carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 127035391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).