2-[4-[[6-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

C35H35N3O4 — CID 127036107

IUPAC2-[4-[[6-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(C(=O)N[C@H](COC)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C35H35N3O4/c1-4-10-32-37-33-23(2)19-27(34(39)36-30(22-42-3)26-11-6-5-7-12-26)20-31(33)38(32)21-24-15-17-25(18-16-24)28-13-8-9-14-29(28)35(40)41/h5-9,11-20,30H,4,10,21-22H2,1-3H3,(H,36,39)(H,40,41)/t30-/m1/s1
InChIKeyNGPSRLHASDZZFZ-SSEXGKCCSA-N
MW561.68 g/mol
LogP6.83
Rot. Bonds11

About 2-[4-[[6-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[6-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 127036107) has the molecular formula C35H35N3O4 and a molecular weight of 561.68 g/mol. Its IUPAC name is 2-[4-[[6-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[6-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID127036107
Molecular FormulaC35H35N3O4
Molecular Weight561.68 g/mol
Exact Mass561.26
IUPAC Name2-[4-[[6-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(C(=O)N[C@H](COC)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C35H35N3O4/c1-4-10-32-37-33-23(2)19-27(34(39)36-30(22-42-3)26-11-6-5-7-12-26)20-31(33)38(32)21-24-15-17-25(18-16-24)28-13-8-9-14-29(28)35(40)41/h5-9,11-20,30H,4,10,21-22H2,1-3H3,(H,36,39)(H,40,41)/t30-/m1/s1
InChIKeyNGPSRLHASDZZFZ-SSEXGKCCSA-N
XLogP6.83
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[6-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 127036107) is 2-[4-[[6-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[6-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[6-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2c(C)cc(C(=O)N[C@H](COC)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[6-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is NGPSRLHASDZZFZ-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H35N3O4/c1-4-10-32-37-33-23(2)19-27(34(39)36-30(22-42-3)26-11-6-5-7-12-26)20-31(33)38(32)21-24-15-17-25(18-16-24)28-13-8-9-14-29(28)35(40)41/h5-9,11-20,30H,4,10,21-22H2,1-3H3,(H,36,39)(H,40,41)/t30-/m1/s1.
What are the key properties of 2-[4-[[6-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[6-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 561.68 g/mol, XLogP of 6.83, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-[[(1S)-2-methoxy-1-phenylethyl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 127036107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).