methyl 5-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxymethyl]oxolane-3-carboxylate

C44H51N5O11S — CID 131984873

About methyl 5-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxymethyl]oxolane-3-carboxylate

methyl 5-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxymethyl]oxolane-3-carboxylate (PubChem CID 131984873) has the molecular formula C44H51N5O11S and a molecular weight of 857.98 g/mol. Its IUPAC name is methyl 5-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxymethyl]oxolane-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxymethyl]oxolane-3-carboxylate
• PubChem CID: 131984873
• Molecular Formula: C44H51N5O11S
• Molecular Weight: 857.98 g/mol
• Exact Mass: 857.33
• IUPAC Name: methyl 5-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxymethyl]oxolane-3-carboxylate
• SMILES: COC(=O)C1COC(COCCOc2cc(Nc3cc(Oc4ccc(NC(=O)Nc5cc(C(C)(C)C)cc(NS(C)(=O)=O)c5OC)c5ccccc45)ccn3)cc(OC)c2)C1
• InChI: InChI=1S/C44H51N5O11S/c1-44(2,3)28-19-37(41(55-5)38(20-28)49-61(7,52)53)48-43(51)47-36-12-13-39(35-11-9-8-10-34(35)36)60-30-14-15-45-40(24-30)46-29-21-31(54-4)23-32(22-29)58-17-16-57-26-33-18-27(25-59-33)42(50)56-6/h8-15,19-24,27,33,49H,16-18,25-26H2,1-7H3,(H,45,46)(H2,47,48,51)
• InChIKey: AXHFLFPVNFZAPZ-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 193.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.98
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxymethyl]oxolane-3-carboxylate?

The IUPAC name of methyl 5-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxymethyl]oxolane-3-carboxylate (CID 131984873) is methyl 5-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxymethyl]oxolane-3-carboxylate.

What is the SMILES notation for methyl 5-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxymethyl]oxolane-3-carboxylate?

The canonical SMILES for methyl 5-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxymethyl]oxolane-3-carboxylate is COC(=O)C1COC(COCCOc2cc(Nc3cc(Oc4ccc(NC(=O)Nc5cc(C(C)(C)C)cc(NS(C)(=O)=O)c5OC)c5ccccc45)ccn3)cc(OC)c2)C1.

What is the InChIKey of methyl 5-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxymethyl]oxolane-3-carboxylate?

The InChIKey is AXHFLFPVNFZAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51N5O11S/c1-44(2,3)28-19-37(41(55-5)38(20-28)49-61(7,52)53)48-43(51)47-36-12-13-39(35-11-9-8-10-34(35)36)60-30-14-15-45-40(24-30)46-29-21-31(54-4)23-32(22-29)58-17-16-57-26-33-18-27(25-59-33)42(50)56-6/h8-15,19-24,27,33,49H,16-18,25-26H2,1-7H3,(H,45,46)(H2,47,48,51).

What are the key properties of methyl 5-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxymethyl]oxolane-3-carboxylate?

methyl 5-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxymethyl]oxolane-3-carboxylate has a molecular weight of 857.98 g/mol, XLogP of 8.07, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[3-[[4-[4-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-5-methoxyphenoxy]ethoxymethyl]oxolane-3-carboxylate is sourced from PubChem (CID 131984873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).