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

C41H52N4O4S — CID 87742554

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

2-[4-[[6-[[(2R)-1-[(2S)-2-amino-3-cyclohexylpropanoyl]sulfanyl-4-methylpentan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 87742554) has the molecular formula C41H52N4O4S and a molecular weight of 696.96 g/mol. Its IUPAC name is 2-[4-[[6-[[(2R)-1-[(2S)-2-amino-3-cyclohexylpropanoyl]sulfanyl-4-methylpentan-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-cyclohexylpropanoyl]sulfanyl-4-methylpentan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 87742554
• Molecular Formula: C41H52N4O4S
• Molecular Weight: 696.96 g/mol
• Exact Mass: 696.37
• IUPAC Name: 2-[4-[[6-[[(2R)-1-[(2S)-2-amino-3-cyclohexylpropanoyl]sulfanyl-4-methylpentan-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)CC3CCCCC3)CC(C)C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C41H52N4O4S/c1-5-11-37-44-38-27(4)21-31(39(46)43-32(20-26(2)3)25-50-41(49)35(42)22-28-12-7-6-8-13-28)23-36(38)45(37)24-29-16-18-30(19-17-29)33-14-9-10-15-34(33)40(47)48/h9-10,14-19,21,23,26,28,32,35H,5-8,11-13,20,22,24-25,42H2,1-4H3,(H,43,46)(H,47,48)/t32-,35+/m1/s1
• InChIKey: UAQGUGHSZAGLCD-LDNVYYCDSA-N
• XLogP: 8.41
• TPSA: 127.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.96
LogP ≤ 5	8.41
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-cyclohexylpropanoyl]sulfanyl-4-methylpentan-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-cyclohexylpropanoyl]sulfanyl-4-methylpentan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 87742554) is 2-[4-[[6-[[(2R)-1-[(2S)-2-amino-3-cyclohexylpropanoyl]sulfanyl-4-methylpentan-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-cyclohexylpropanoyl]sulfanyl-4-methylpentan-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-cyclohexylpropanoyl]sulfanyl-4-methylpentan-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)CC3CCCCC3)CC(C)C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.

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

The InChIKey is UAQGUGHSZAGLCD-LDNVYYCDSA-N. The full InChI is InChI=1S/C41H52N4O4S/c1-5-11-37-44-38-27(4)21-31(39(46)43-32(20-26(2)3)25-50-41(49)35(42)22-28-12-7-6-8-13-28)23-36(38)45(37)24-29-16-18-30(19-17-29)33-14-9-10-15-34(33)40(47)48/h9-10,14-19,21,23,26,28,32,35H,5-8,11-13,20,22,24-25,42H2,1-4H3,(H,43,46)(H,47,48)/t32-,35+/m1/s1.

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

2-[4-[[6-[[(2R)-1-[(2S)-2-amino-3-cyclohexylpropanoyl]sulfanyl-4-methylpentan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 696.96 g/mol, XLogP of 8.41, 15 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-cyclohexylpropanoyl]sulfanyl-4-methylpentan-2-yl]carbamoyl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 87742554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).