1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea

C45H52N4O12S — CID 159410056

About 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea (PubChem CID 159410056) has the molecular formula C45H52N4O12S and a molecular weight of 872.99 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoyl]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-[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
• PubChem CID: 159410056
• Molecular Formula: C45H52N4O12S
• Molecular Weight: 872.99 g/mol
• Exact Mass: 872.33
• IUPAC Name: 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea
• SMILES: COc1cc(Cc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)CC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C45H52N4O12S/c1-45(2,3)26-21-33(43(59-5)34(22-26)49-62(6,56)57)48-44(55)47-32-13-15-36(30-10-8-7-9-29(30)32)60-28-17-18-46-27(23-28)19-25-11-12-31(38(20-25)58-4)35(51)14-16-37-40(52)42(54)41(53)39(24-50)61-37/h7-13,15,17-18,20-23,37,39-42,49-50,52-54H,14,16,19,24H2,1-6H3,(H2,47,48,55)/t37-,39+,40-,41+,42+/m0/s1
• InChIKey: LOLUWSISBVURLM-SSDMDPKTSA-N
• XLogP: 5.75
• TPSA: 235.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	872.99
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoyl]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-[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea (CID 159410056) is 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoyl]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-[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoyl]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-[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea is COc1cc(Cc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)ccc1C(=O)CC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The InChIKey is LOLUWSISBVURLM-SSDMDPKTSA-N. The full InChI is InChI=1S/C45H52N4O12S/c1-45(2,3)26-21-33(43(59-5)34(22-26)49-62(6,56)57)48-44(55)47-32-13-15-36(30-10-8-7-9-29(30)32)60-28-17-18-46-27(23-28)19-25-11-12-31(38(20-25)58-4)35(51)14-16-37-40(52)42(54)41(53)39(24-50)61-37/h7-13,15,17-18,20-23,37,39-42,49-50,52-54H,14,16,19,24H2,1-6H3,(H2,47,48,55)/t37-,39+,40-,41+,42+/m0/s1.

What are the key properties of 1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea?

1-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-[[2-[[3-methoxy-4-[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea has a molecular weight of 872.99 g/mol, XLogP of 5.75, 15 rotatable bonds, 7 hydrogen bond donors, and 13 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-[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoyl]phenyl]methyl]-4-pyridinyl]oxy]naphthalen-1-yl]urea is sourced from PubChem (CID 159410056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).