chloro 7-[[4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfamoyl)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]heptanoate

C43H49ClN6O9S — CID 154700215

About chloro 7-[[4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfamoyl)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]heptanoate

chloro 7-[[4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfamoyl)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]heptanoate (PubChem CID 154700215) has the molecular formula C43H49ClN6O9S and a molecular weight of 861.42 g/mol. Its IUPAC name is chloro 7-[[4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfamoyl)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]heptanoate.

Molecular Properties

• Compound Name: chloro 7-[[4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfamoyl)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]heptanoate
• PubChem CID: 154700215
• Molecular Formula: C43H49ClN6O9S
• Molecular Weight: 861.42 g/mol
• Exact Mass: 860.30
• IUPAC Name: chloro 7-[[4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfamoyl)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]heptanoate
• SMILES: CNS(=O)(=O)c1cc(C(C)(C)C)cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc(C(=O)NCCCCCCC(=O)OCl)c(OC)c4)c3)c3ccccc23)c1OC
• InChI: InChI=1S/C43H49ClN6O9S/c1-43(2,3)27-23-34(40(57-6)37(24-27)60(54,55)45-4)50-42(53)49-33-18-19-35(31-14-11-10-13-30(31)33)58-29-20-22-46-38(26-29)48-28-16-17-32(36(25-28)56-5)41(52)47-21-12-8-7-9-15-39(51)59-44/h10-11,13-14,16-20,22-26,45H,7-9,12,15,21H2,1-6H3,(H,46,48)(H,47,52)(H2,49,50,53)
• InChIKey: OBMJBGWCXMURAK-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 195.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.42
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of chloro 7-[[4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfamoyl)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]heptanoate?

The IUPAC name of chloro 7-[[4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfamoyl)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]heptanoate (CID 154700215) is chloro 7-[[4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfamoyl)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]heptanoate.

What is the SMILES notation for chloro 7-[[4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfamoyl)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]heptanoate?

The canonical SMILES for chloro 7-[[4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfamoyl)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]heptanoate is CNS(=O)(=O)c1cc(C(C)(C)C)cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc(C(=O)NCCCCCCC(=O)OCl)c(OC)c4)c3)c3ccccc23)c1OC.

What is the InChIKey of chloro 7-[[4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfamoyl)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]heptanoate?

The InChIKey is OBMJBGWCXMURAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49ClN6O9S/c1-43(2,3)27-23-34(40(57-6)37(24-27)60(54,55)45-4)50-42(53)49-33-18-19-35(31-14-11-10-13-30(31)33)58-29-20-22-46-38(26-29)48-28-16-17-32(36(25-28)56-5)41(52)47-21-12-8-7-9-15-39(51)59-44/h10-11,13-14,16-20,22-26,45H,7-9,12,15,21H2,1-6H3,(H,46,48)(H,47,52)(H2,49,50,53).

What are the key properties of chloro 7-[[4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfamoyl)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]heptanoate?

chloro 7-[[4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfamoyl)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]heptanoate has a molecular weight of 861.42 g/mol, XLogP of 9.01, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for chloro 7-[[4-[[4-[4-[[5-tert-butyl-2-methoxy-3-(methylsulfamoyl)phenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxybenzoyl]amino]heptanoate is sourced from PubChem (CID 154700215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).