2-[4-[[6-[[(2R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]sulfanyl-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

C41H46N4O4S — CID 87743364

About 2-[4-[[6-[[(2R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]sulfanyl-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[6-[[(2R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]sulfanyl-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 87743364) has the molecular formula C41H46N4O4S and a molecular weight of 690.91 g/mol. Its IUPAC name is 2-[4-[[6-[[(2R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]sulfanyl-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[6-[[(2R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]sulfanyl-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 87743364
• Molecular Formula: C41H46N4O4S
• Molecular Weight: 690.91 g/mol
• Exact Mass: 690.32
• IUPAC Name: 2-[4-[[6-[[(2R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]sulfanyl-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
• SMILES: CCCc1nc2c(C)cc(C(=O)N[C@@H](CSC(=O)[C@@H](N)C(C)(C)C)Cc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C41H46N4O4S/c1-6-12-35-44-36-26(2)21-30(38(46)43-31(22-27-13-8-7-9-14-27)25-50-40(49)37(42)41(3,4)5)23-34(36)45(35)24-28-17-19-29(20-18-28)32-15-10-11-16-33(32)39(47)48/h7-11,13-21,23,31,37H,6,12,22,24-25,42H2,1-5H3,(H,43,46)(H,47,48)/t31-,37-/m1/s1
• InChIKey: ANGPFHMNEANSOX-PRDAIKMNSA-N
• XLogP: 7.69
• TPSA: 127.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.91
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[[(2R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]sulfanyl-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[6-[[(2R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]sulfanyl-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 87743364) is 2-[4-[[6-[[(2R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]sulfanyl-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-[(2S)-2-amino-3,3-dimethylbutanoyl]sulfanyl-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[6-[[(2R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]sulfanyl-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2c(C)cc(C(=O)N[C@@H](CSC(=O)[C@@H](N)C(C)(C)C)Cc3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[[6-[[(2R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]sulfanyl-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is ANGPFHMNEANSOX-PRDAIKMNSA-N. The full InChI is InChI=1S/C41H46N4O4S/c1-6-12-35-44-36-26(2)21-30(38(46)43-31(22-27-13-8-7-9-14-27)25-50-40(49)37(42)41(3,4)5)23-34(36)45(35)24-28-17-19-29(20-18-28)32-15-10-11-16-33(32)39(47)48/h7-11,13-21,23,31,37H,6,12,22,24-25,42H2,1-5H3,(H,43,46)(H,47,48)/t31-,37-/m1/s1.

What are the key properties of 2-[4-[[6-[[(2R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]sulfanyl-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[6-[[(2R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]sulfanyl-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 690.91 g/mol, XLogP of 7.69, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-[[(2R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]sulfanyl-3-phenylpropan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 87743364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).