(2S)-3-[4-[4-(1H-benzimidazol-2-ylamino)-4-oxobutoxy]phenyl]-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid

C30H36N4O7S — CID 70097707

About (2S)-3-[4-[4-(1H-benzimidazol-2-ylamino)-4-oxobutoxy]phenyl]-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid

(2S)-3-[4-[4-(1H-benzimidazol-2-ylamino)-4-oxobutoxy]phenyl]-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid (PubChem CID 70097707) has the molecular formula C30H36N4O7S and a molecular weight of 596.71 g/mol. Its IUPAC name is (2S)-3-[4-[4-(1H-benzimidazol-2-ylamino)-4-oxobutoxy]phenyl]-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[4-(1H-benzimidazol-2-ylamino)-4-oxobutoxy]phenyl]-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid
• PubChem CID: 70097707
• Molecular Formula: C30H36N4O7S
• Molecular Weight: 596.71 g/mol
• Exact Mass: 596.23
• IUPAC Name: (2S)-3-[4-[4-(1H-benzimidazol-2-ylamino)-4-oxobutoxy]phenyl]-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid
• SMILES: CC1(C)C2CC[C@]1(CS(=O)(=O)N[C@@H](Cc1ccc(OCCCC(=O)Nc3nc4ccccc4[nH]3)cc1)C(=O)O)C(=O)C2
• InChI: InChI=1S/C30H36N4O7S/c1-29(2)20-13-14-30(29,25(35)17-20)18-42(39,40)34-24(27(37)38)16-19-9-11-21(12-10-19)41-15-5-8-26(36)33-28-31-22-6-3-4-7-23(22)32-28/h3-4,6-7,9-12,20,24,34H,5,8,13-18H2,1-2H3,(H,37,38)(H2,31,32,33,36)/t20?,24-,30-/m0/s1
• InChIKey: LEXPDIBUTFPRAM-SNFNWZOBSA-N
• XLogP: 3.67
• TPSA: 167.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.71
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[4-(1H-benzimidazol-2-ylamino)-4-oxobutoxy]phenyl]-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid?

The IUPAC name of (2S)-3-[4-[4-(1H-benzimidazol-2-ylamino)-4-oxobutoxy]phenyl]-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid (CID 70097707) is (2S)-3-[4-[4-(1H-benzimidazol-2-ylamino)-4-oxobutoxy]phenyl]-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[4-(1H-benzimidazol-2-ylamino)-4-oxobutoxy]phenyl]-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[4-[4-(1H-benzimidazol-2-ylamino)-4-oxobutoxy]phenyl]-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid is CC1(C)C2CC[C@]1(CS(=O)(=O)N[C@@H](Cc1ccc(OCCCC(=O)Nc3nc4ccccc4[nH]3)cc1)C(=O)O)C(=O)C2.

What is the InChIKey of (2S)-3-[4-[4-(1H-benzimidazol-2-ylamino)-4-oxobutoxy]phenyl]-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid?

The InChIKey is LEXPDIBUTFPRAM-SNFNWZOBSA-N. The full InChI is InChI=1S/C30H36N4O7S/c1-29(2)20-13-14-30(29,25(35)17-20)18-42(39,40)34-24(27(37)38)16-19-9-11-21(12-10-19)41-15-5-8-26(36)33-28-31-22-6-3-4-7-23(22)32-28/h3-4,6-7,9-12,20,24,34H,5,8,13-18H2,1-2H3,(H,37,38)(H2,31,32,33,36)/t20?,24-,30-/m0/s1.

What are the key properties of (2S)-3-[4-[4-(1H-benzimidazol-2-ylamino)-4-oxobutoxy]phenyl]-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid?

(2S)-3-[4-[4-(1H-benzimidazol-2-ylamino)-4-oxobutoxy]phenyl]-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid has a molecular weight of 596.71 g/mol, XLogP of 3.67, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[4-(1H-benzimidazol-2-ylamino)-4-oxobutoxy]phenyl]-2-[[(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]propanoic acid is sourced from PubChem (CID 70097707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).