2-[4-[[6-[[(2R)-1-(2-benzothiophen-1-yl)-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

C43H39N3O3S — CID 69228991

IUPAC2-[4-[[6-[[(2R)-1-(2-benzothiophen-1-yl)-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(C(=O)N[C@H](Cc3ccccc3)Cc3scc4ccccc34)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C43H39N3O3S/c1-3-11-40-45-41-28(2)22-33(24-38(41)46(40)26-30-18-20-31(21-19-30)35-15-9-10-17-37(35)43(48)49)42(47)44-34(23-29-12-5-4-6-13-29)25-39-36-16-8-7-14-32(36)27-50-39/h4-10,12-22,24,27,34H,3,11,23,25-26H2,1-2H3,(H,44,47)(H,48,49)/t34-/m1/s1
InChIKeyCHSLLALGFGMBLK-UUWRZZSWSA-N
MW677.87 g/mol
LogP9.51
Rot. Bonds12

About 2-[4-[[6-[[(2R)-1-(2-benzothiophen-1-yl)-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[6-[[(2R)-1-(2-benzothiophen-1-yl)-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 69228991) has the molecular formula C43H39N3O3S and a molecular weight of 677.87 g/mol. Its IUPAC name is 2-[4-[[6-[[(2R)-1-(2-benzothiophen-1-yl)-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[6-[[(2R)-1-(2-benzothiophen-1-yl)-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID69228991
Molecular FormulaC43H39N3O3S
Molecular Weight677.87 g/mol
Exact Mass677.27
IUPAC Name2-[4-[[6-[[(2R)-1-(2-benzothiophen-1-yl)-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(C(=O)N[C@H](Cc3ccccc3)Cc3scc4ccccc34)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C43H39N3O3S/c1-3-11-40-45-41-28(2)22-33(24-38(41)46(40)26-30-18-20-31(21-19-30)35-15-9-10-17-37(35)43(48)49)42(47)44-34(23-29-12-5-4-6-13-29)25-39-36-16-8-7-14-32(36)27-50-39/h4-10,12-22,24,27,34H,3,11,23,25-26H2,1-2H3,(H,44,47)(H,48,49)/t34-/m1/s1
InChIKeyCHSLLALGFGMBLK-UUWRZZSWSA-N
XLogP9.51
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.87
LogP ≤ 59.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[6-[[(2R)-1-(2-benzothiophen-1-yl)-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[[(2R)-1-(2-benzothiophen-1-yl)-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[6-[[(2R)-1-(2-benzothiophen-1-yl)-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 69228991) is 2-[4-[[6-[[(2R)-1-(2-benzothiophen-1-yl)-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[6-[[(2R)-1-(2-benzothiophen-1-yl)-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[6-[[(2R)-1-(2-benzothiophen-1-yl)-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2c(C)cc(C(=O)N[C@H](Cc3ccccc3)Cc3scc4ccccc34)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[6-[[(2R)-1-(2-benzothiophen-1-yl)-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is CHSLLALGFGMBLK-UUWRZZSWSA-N. The full InChI is InChI=1S/C43H39N3O3S/c1-3-11-40-45-41-28(2)22-33(24-38(41)46(40)26-30-18-20-31(21-19-30)35-15-9-10-17-37(35)43(48)49)42(47)44-34(23-29-12-5-4-6-13-29)25-39-36-16-8-7-14-32(36)27-50-39/h4-10,12-22,24,27,34H,3,11,23,25-26H2,1-2H3,(H,44,47)(H,48,49)/t34-/m1/s1.
What are the key properties of 2-[4-[[6-[[(2R)-1-(2-benzothiophen-1-yl)-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[6-[[(2R)-1-(2-benzothiophen-1-yl)-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 677.87 g/mol, XLogP of 9.51, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-[[(2R)-1-(2-benzothiophen-1-yl)-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 69228991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).