tert-butyl (3R)-3-[7-chloro-6-hydroxy-2-[[2-[(3-methylsulfonyloxyoxolan-2-yl)methyl]pyridine-4-carbonyl]amino]benzimidazol-1-yl]azepane-1-carboxylate

C30H38ClN5O8S — CID 146587829

About tert-butyl (3R)-3-[7-chloro-6-hydroxy-2-[[2-[(3-methylsulfonyloxyoxolan-2-yl)methyl]pyridine-4-carbonyl]amino]benzimidazol-1-yl]azepane-1-carboxylate

tert-butyl (3R)-3-[7-chloro-6-hydroxy-2-[[2-[(3-methylsulfonyloxyoxolan-2-yl)methyl]pyridine-4-carbonyl]amino]benzimidazol-1-yl]azepane-1-carboxylate (PubChem CID 146587829) has the molecular formula C30H38ClN5O8S and a molecular weight of 664.18 g/mol. Its IUPAC name is tert-butyl (3R)-3-[7-chloro-6-hydroxy-2-[[2-[(3-methylsulfonyloxyoxolan-2-yl)methyl]pyridine-4-carbonyl]amino]benzimidazol-1-yl]azepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[7-chloro-6-hydroxy-2-[[2-[(3-methylsulfonyloxyoxolan-2-yl)methyl]pyridine-4-carbonyl]amino]benzimidazol-1-yl]azepane-1-carboxylate
• PubChem CID: 146587829
• Molecular Formula: C30H38ClN5O8S
• Molecular Weight: 664.18 g/mol
• Exact Mass: 663.21
• IUPAC Name: tert-butyl (3R)-3-[7-chloro-6-hydroxy-2-[[2-[(3-methylsulfonyloxyoxolan-2-yl)methyl]pyridine-4-carbonyl]amino]benzimidazol-1-yl]azepane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(CC4OCCC4OS(C)(=O)=O)c3)nc3ccc(O)c(Cl)c32)C1
• InChI: InChI=1S/C30H38ClN5O8S/c1-30(2,3)43-29(39)35-13-6-5-7-20(17-35)36-26-21(8-9-22(37)25(26)31)33-28(36)34-27(38)18-10-12-32-19(15-18)16-24-23(11-14-42-24)44-45(4,40)41/h8-10,12,15,20,23-24,37H,5-7,11,13-14,16-17H2,1-4H3,(H,33,34,38)/t20-,23?,24?/m1/s1
• InChIKey: PPQVHVAFMJQMSS-QUVATAORSA-N
• XLogP: 4.68
• TPSA: 162.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.18
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[7-chloro-6-hydroxy-2-[[2-[(3-methylsulfonyloxyoxolan-2-yl)methyl]pyridine-4-carbonyl]amino]benzimidazol-1-yl]azepane-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[7-chloro-6-hydroxy-2-[[2-[(3-methylsulfonyloxyoxolan-2-yl)methyl]pyridine-4-carbonyl]amino]benzimidazol-1-yl]azepane-1-carboxylate (CID 146587829) is tert-butyl (3R)-3-[7-chloro-6-hydroxy-2-[[2-[(3-methylsulfonyloxyoxolan-2-yl)methyl]pyridine-4-carbonyl]amino]benzimidazol-1-yl]azepane-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[7-chloro-6-hydroxy-2-[[2-[(3-methylsulfonyloxyoxolan-2-yl)methyl]pyridine-4-carbonyl]amino]benzimidazol-1-yl]azepane-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[7-chloro-6-hydroxy-2-[[2-[(3-methylsulfonyloxyoxolan-2-yl)methyl]pyridine-4-carbonyl]amino]benzimidazol-1-yl]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(CC4OCCC4OS(C)(=O)=O)c3)nc3ccc(O)c(Cl)c32)C1.

What is the InChIKey of tert-butyl (3R)-3-[7-chloro-6-hydroxy-2-[[2-[(3-methylsulfonyloxyoxolan-2-yl)methyl]pyridine-4-carbonyl]amino]benzimidazol-1-yl]azepane-1-carboxylate?

The InChIKey is PPQVHVAFMJQMSS-QUVATAORSA-N. The full InChI is InChI=1S/C30H38ClN5O8S/c1-30(2,3)43-29(39)35-13-6-5-7-20(17-35)36-26-21(8-9-22(37)25(26)31)33-28(36)34-27(38)18-10-12-32-19(15-18)16-24-23(11-14-42-24)44-45(4,40)41/h8-10,12,15,20,23-24,37H,5-7,11,13-14,16-17H2,1-4H3,(H,33,34,38)/t20-,23?,24?/m1/s1.

What are the key properties of tert-butyl (3R)-3-[7-chloro-6-hydroxy-2-[[2-[(3-methylsulfonyloxyoxolan-2-yl)methyl]pyridine-4-carbonyl]amino]benzimidazol-1-yl]azepane-1-carboxylate?

tert-butyl (3R)-3-[7-chloro-6-hydroxy-2-[[2-[(3-methylsulfonyloxyoxolan-2-yl)methyl]pyridine-4-carbonyl]amino]benzimidazol-1-yl]azepane-1-carboxylate has a molecular weight of 664.18 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[7-chloro-6-hydroxy-2-[[2-[(3-methylsulfonyloxyoxolan-2-yl)methyl]pyridine-4-carbonyl]amino]benzimidazol-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 146587829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).