4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-(dimethylamino)ethyl]-2,6-dimethoxybenzamide

C41H49N7O8S — CID 121255584

About 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-(dimethylamino)ethyl]-2,6-dimethoxybenzamide

4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-(dimethylamino)ethyl]-2,6-dimethoxybenzamide (PubChem CID 121255584) has the molecular formula C41H49N7O8S and a molecular weight of 799.95 g/mol. Its IUPAC name is 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-(dimethylamino)ethyl]-2,6-dimethoxybenzamide.

Molecular Properties

• Compound Name: 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-(dimethylamino)ethyl]-2,6-dimethoxybenzamide
• PubChem CID: 121255584
• Molecular Formula: C41H49N7O8S
• Molecular Weight: 799.95 g/mol
• Exact Mass: 799.34
• IUPAC Name: 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-(dimethylamino)ethyl]-2,6-dimethoxybenzamide
• SMILES: COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)cc(OC)c1C(=O)NCCN(C)C
• InChI: InChI=1S/C41H49N7O8S/c1-41(2,3)25-20-31(38(55-8)32(21-25)47-57(9,51)52)46-40(50)45-30-14-15-33(29-13-11-10-12-28(29)30)56-27-16-17-42-36(24-27)44-26-22-34(53-6)37(35(23-26)54-7)39(49)43-18-19-48(4)5/h10-17,20-24,47H,18-19H2,1-9H3,(H,42,44)(H,43,49)(H2,45,46,50)
• InChIKey: ICRKLHQKHODTLD-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 181.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.95
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-(dimethylamino)ethyl]-2,6-dimethoxybenzamide?

The IUPAC name of 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-(dimethylamino)ethyl]-2,6-dimethoxybenzamide (CID 121255584) is 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-(dimethylamino)ethyl]-2,6-dimethoxybenzamide.

What is the SMILES notation for 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-(dimethylamino)ethyl]-2,6-dimethoxybenzamide?

The canonical SMILES for 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-(dimethylamino)ethyl]-2,6-dimethoxybenzamide is COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)cc(OC)c1C(=O)NCCN(C)C.

What is the InChIKey of 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-(dimethylamino)ethyl]-2,6-dimethoxybenzamide?

The InChIKey is ICRKLHQKHODTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49N7O8S/c1-41(2,3)25-20-31(38(55-8)32(21-25)47-57(9,51)52)46-40(50)45-30-14-15-33(29-13-11-10-12-28(29)30)56-27-16-17-42-36(24-27)44-26-22-34(53-6)37(35(23-26)54-7)39(49)43-18-19-48(4)5/h10-17,20-24,47H,18-19H2,1-9H3,(H,42,44)(H,43,49)(H2,45,46,50).

What are the key properties of 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-(dimethylamino)ethyl]-2,6-dimethoxybenzamide?

4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-(dimethylamino)ethyl]-2,6-dimethoxybenzamide has a molecular weight of 799.95 g/mol, XLogP of 7.40, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-(dimethylamino)ethyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 121255584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).