1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[(3S)-4-[2-(2-methoxyethoxy)ethoxy]-3-methylbutanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea

C46H56N4O10S — CID 148788033

About 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[(3S)-4-[2-(2-methoxyethoxy)ethoxy]-3-methylbutanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[(3S)-4-[2-(2-methoxyethoxy)ethoxy]-3-methylbutanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea (PubChem CID 148788033) has the molecular formula C46H56N4O10S and a molecular weight of 857.04 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[(3S)-4-[2-(2-methoxyethoxy)ethoxy]-3-methylbutanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[(3S)-4-[2-(2-methoxyethoxy)ethoxy]-3-methylbutanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
• PubChem CID: 148788033
• Molecular Formula: C46H56N4O10S
• Molecular Weight: 857.04 g/mol
• Exact Mass: 856.37
• IUPAC Name: 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[(3S)-4-[2-(2-methoxyethoxy)ethoxy]-3-methylbutanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
• SMILES: COCCOCCOC[C@@H](C)CC(=O)c1ccc(Cc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)cc1OC
• InChI: InChI=1S/C46H56N4O10S/c1-30(29-59-22-21-58-20-19-55-5)23-41(51)37-14-13-31(25-43(37)56-6)24-33-28-34(17-18-47-33)60-42-16-15-38(35-11-9-10-12-36(35)42)48-45(52)49-39-26-32(46(2,3)4)27-40(44(39)57-7)50-61(8,53)54/h9-18,25-28,30,50H,19-24,29H2,1-8H3,(H2,48,49,52)/t30-/m0/s1
• InChIKey: OLPREBWVPDGJQQ-PMERELPUSA-N
• XLogP: 8.84
• TPSA: 172.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.04
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	3
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 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[(3S)-4-[2-(2-methoxyethoxy)ethoxy]-3-methylbutanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[(3S)-4-[2-(2-methoxyethoxy)ethoxy]-3-methylbutanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea (CID 148788033) is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[(3S)-4-[2-(2-methoxyethoxy)ethoxy]-3-methylbutanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea.

What is the SMILES notation for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[(3S)-4-[2-(2-methoxyethoxy)ethoxy]-3-methylbutanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The canonical SMILES for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[(3S)-4-[2-(2-methoxyethoxy)ethoxy]-3-methylbutanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea is COCCOCCOC[C@@H](C)CC(=O)c1ccc(Cc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)cc1OC.

What is the InChIKey of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[(3S)-4-[2-(2-methoxyethoxy)ethoxy]-3-methylbutanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The InChIKey is OLPREBWVPDGJQQ-PMERELPUSA-N. The full InChI is InChI=1S/C46H56N4O10S/c1-30(29-59-22-21-58-20-19-55-5)23-41(51)37-14-13-31(25-43(37)56-6)24-33-28-34(17-18-47-33)60-42-16-15-38(35-11-9-10-12-36(35)42)48-45(52)49-39-26-32(46(2,3)4)27-40(44(39)57-7)50-61(8,53)54/h9-18,25-28,30,50H,19-24,29H2,1-8H3,(H2,48,49,52)/t30-/m0/s1.

What are the key properties of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[(3S)-4-[2-(2-methoxyethoxy)ethoxy]-3-methylbutanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[(3S)-4-[2-(2-methoxyethoxy)ethoxy]-3-methylbutanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea has a molecular weight of 857.04 g/mol, XLogP of 8.84, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[(3S)-4-[2-(2-methoxyethoxy)ethoxy]-3-methylbutanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea is sourced from PubChem (CID 148788033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).