2-[4-[[4-methyl-6-[[(2R)-2-phenylpropyl]carbamoyl]-2-propylsulfanylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

C35H35N3O3S — CID 127035263

IUPAC2-[4-[[4-methyl-6-[[(2R)-2-phenylpropyl]carbamoyl]-2-propylsulfanylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCSc1nc2c(C)cc(C(=O)NC[C@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C35H35N3O3S/c1-4-18-42-35-37-32-23(2)19-28(33(39)36-21-24(3)26-10-6-5-7-11-26)20-31(32)38(35)22-25-14-16-27(17-15-25)29-12-8-9-13-30(29)34(40)41/h5-17,19-20,24H,4,18,21-22H2,1-3H3,(H,36,39)(H,40,41)/t24-/m0/s1
InChIKeyMVIFFEJULHCEPV-DEOSSOPVSA-N
MW577.75 g/mol
LogP7.79
Rot. Bonds11

About 2-[4-[[4-methyl-6-[[(2R)-2-phenylpropyl]carbamoyl]-2-propylsulfanylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[4-methyl-6-[[(2R)-2-phenylpropyl]carbamoyl]-2-propylsulfanylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 127035263) has the molecular formula C35H35N3O3S and a molecular weight of 577.75 g/mol. Its IUPAC name is 2-[4-[[4-methyl-6-[[(2R)-2-phenylpropyl]carbamoyl]-2-propylsulfanylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[4-methyl-6-[[(2R)-2-phenylpropyl]carbamoyl]-2-propylsulfanylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID127035263
Molecular FormulaC35H35N3O3S
Molecular Weight577.75 g/mol
Exact Mass577.24
IUPAC Name2-[4-[[4-methyl-6-[[(2R)-2-phenylpropyl]carbamoyl]-2-propylsulfanylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCSc1nc2c(C)cc(C(=O)NC[C@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C35H35N3O3S/c1-4-18-42-35-37-32-23(2)19-28(33(39)36-21-24(3)26-10-6-5-7-11-26)20-31(32)38(35)22-25-14-16-27(17-15-25)29-12-8-9-13-30(29)34(40)41/h5-17,19-20,24H,4,18,21-22H2,1-3H3,(H,36,39)(H,40,41)/t24-/m0/s1
InChIKeyMVIFFEJULHCEPV-DEOSSOPVSA-N
XLogP7.79
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.75
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-methyl-6-[[(2R)-2-phenylpropyl]carbamoyl]-2-propylsulfanylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[4-methyl-6-[[(2R)-2-phenylpropyl]carbamoyl]-2-propylsulfanylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 127035263) is 2-[4-[[4-methyl-6-[[(2R)-2-phenylpropyl]carbamoyl]-2-propylsulfanylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[4-methyl-6-[[(2R)-2-phenylpropyl]carbamoyl]-2-propylsulfanylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[4-methyl-6-[[(2R)-2-phenylpropyl]carbamoyl]-2-propylsulfanylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCSc1nc2c(C)cc(C(=O)NC[C@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[4-methyl-6-[[(2R)-2-phenylpropyl]carbamoyl]-2-propylsulfanylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is MVIFFEJULHCEPV-DEOSSOPVSA-N. The full InChI is InChI=1S/C35H35N3O3S/c1-4-18-42-35-37-32-23(2)19-28(33(39)36-21-24(3)26-10-6-5-7-11-26)20-31(32)38(35)22-25-14-16-27(17-15-25)29-12-8-9-13-30(29)34(40)41/h5-17,19-20,24H,4,18,21-22H2,1-3H3,(H,36,39)(H,40,41)/t24-/m0/s1.
What are the key properties of 2-[4-[[4-methyl-6-[[(2R)-2-phenylpropyl]carbamoyl]-2-propylsulfanylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[4-methyl-6-[[(2R)-2-phenylpropyl]carbamoyl]-2-propylsulfanylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 577.75 g/mol, XLogP of 7.79, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-methyl-6-[[(2R)-2-phenylpropyl]carbamoyl]-2-propylsulfanylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 127035263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).