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

C35H35N3O3 — CID 127035716

IUPAC2-[4-[[4-methyl-6-[[(2R)-2-phenylpropyl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(C(=O)NC[C@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C35H35N3O3/c1-4-10-32-37-33-23(2)19-28(34(39)36-21-24(3)26-11-6-5-7-12-26)20-31(33)38(32)22-25-15-17-27(18-16-25)29-13-8-9-14-30(29)35(40)41/h5-9,11-20,24H,4,10,21-22H2,1-3H3,(H,36,39)(H,40,41)/t24-/m0/s1
InChIKeyRBMFHULPMXEBFF-DEOSSOPVSA-N
MW545.68 g/mol
LogP7.24
Rot. Bonds10

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

2-[4-[[4-methyl-6-[[(2R)-2-phenylpropyl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 127035716) has the molecular formula C35H35N3O3 and a molecular weight of 545.68 g/mol. Its IUPAC name is 2-[4-[[4-methyl-6-[[(2R)-2-phenylpropyl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[4-methyl-6-[[(2R)-2-phenylpropyl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID127035716
Molecular FormulaC35H35N3O3
Molecular Weight545.68 g/mol
Exact Mass545.27
IUPAC Name2-[4-[[4-methyl-6-[[(2R)-2-phenylpropyl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(C(=O)NC[C@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C35H35N3O3/c1-4-10-32-37-33-23(2)19-28(34(39)36-21-24(3)26-11-6-5-7-12-26)20-31(33)38(32)22-25-15-17-27(18-16-25)29-13-8-9-14-30(29)35(40)41/h5-9,11-20,24H,4,10,21-22H2,1-3H3,(H,36,39)(H,40,41)/t24-/m0/s1
InChIKeyRBMFHULPMXEBFF-DEOSSOPVSA-N
XLogP7.24
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-methyl-6-[[(2R)-2-phenylpropyl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[4-methyl-6-[[(2R)-2-phenylpropyl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 127035716) is 2-[4-[[4-methyl-6-[[(2R)-2-phenylpropyl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[4-methyl-6-[[(2R)-2-phenylpropyl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[4-methyl-6-[[(2R)-2-phenylpropyl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2c(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-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is RBMFHULPMXEBFF-DEOSSOPVSA-N. The full InChI is InChI=1S/C35H35N3O3/c1-4-10-32-37-33-23(2)19-28(34(39)36-21-24(3)26-11-6-5-7-12-26)20-31(33)38(32)22-25-15-17-27(18-16-25)29-13-8-9-14-30(29)35(40)41/h5-9,11-20,24H,4,10,21-22H2,1-3H3,(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-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[4-methyl-6-[[(2R)-2-phenylpropyl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 545.68 g/mol, XLogP of 7.24, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-methyl-6-[[(2R)-2-phenylpropyl]carbamoyl]-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 127035716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).