4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(4-oxidomorpholin-4-ium-4-yl)ethyl]benzamide

C42H49N7O9S — CID 121255406

About 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(4-oxidomorpholin-4-ium-4-yl)ethyl]benzamide

4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(4-oxidomorpholin-4-ium-4-yl)ethyl]benzamide (PubChem CID 121255406) has the molecular formula C42H49N7O9S and a molecular weight of 827.96 g/mol. Its IUPAC name is 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(4-oxidomorpholin-4-ium-4-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(4-oxidomorpholin-4-ium-4-yl)ethyl]benzamide
• PubChem CID: 121255406
• Molecular Formula: C42H49N7O9S
• Molecular Weight: 827.96 g/mol
• Exact Mass: 827.33
• IUPAC Name: 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(4-oxidomorpholin-4-ium-4-yl)ethyl]benzamide
• SMILES: COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCC[N+]1([O-])CCOCC1
• InChI: InChI=1S/C42H49N7O9S/c1-42(2,3)27-23-34(39(56-5)35(24-27)48-59(6,53)54)47-41(51)46-33-13-14-36(31-10-8-7-9-30(31)33)58-29-15-16-43-38(26-29)45-28-11-12-32(37(25-28)55-4)40(50)44-17-18-49(52)19-21-57-22-20-49/h7-16,23-26,48H,17-22H2,1-6H3,(H,43,45)(H,44,50)(H2,46,47,51)
• InChIKey: LRPFJSDJDOAVTD-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 201.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.96
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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]-2-methoxy-N-[2-(4-oxidomorpholin-4-ium-4-yl)ethyl]benzamide?

The IUPAC name of 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(4-oxidomorpholin-4-ium-4-yl)ethyl]benzamide (CID 121255406) is 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(4-oxidomorpholin-4-ium-4-yl)ethyl]benzamide.

What is the SMILES notation for 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(4-oxidomorpholin-4-ium-4-yl)ethyl]benzamide?

The canonical SMILES for 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(4-oxidomorpholin-4-ium-4-yl)ethyl]benzamide is COc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)NCC[N+]1([O-])CCOCC1.

What is the InChIKey of 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(4-oxidomorpholin-4-ium-4-yl)ethyl]benzamide?

The InChIKey is LRPFJSDJDOAVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49N7O9S/c1-42(2,3)27-23-34(39(56-5)35(24-27)48-59(6,53)54)47-41(51)46-33-13-14-36(31-10-8-7-9-30(31)33)58-29-15-16-43-38(26-29)45-28-11-12-32(37(25-28)55-4)40(50)44-17-18-49(52)19-21-57-22-20-49/h7-16,23-26,48H,17-22H2,1-6H3,(H,43,45)(H,44,50)(H2,46,47,51).

What are the key properties of 4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(4-oxidomorpholin-4-ium-4-yl)ethyl]benzamide?

4-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-2-methoxy-N-[2-(4-oxidomorpholin-4-ium-4-yl)ethyl]benzamide has a molecular weight of 827.96 g/mol, XLogP of 7.18, 14 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]-2-methoxy-N-[2-(4-oxidomorpholin-4-ium-4-yl)ethyl]benzamide is sourced from PubChem (CID 121255406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).