1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pentyl]urea

C30H44N2O6S — CID 133081788

About 1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pentyl]urea

1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pentyl]urea (PubChem CID 133081788) has the molecular formula C30H44N2O6S and a molecular weight of 560.76 g/mol. Its IUPAC name is 1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pentyl]urea.

Molecular Properties

• Compound Name: 1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pentyl]urea
• PubChem CID: 133081788
• Molecular Formula: C30H44N2O6S
• Molecular Weight: 560.76 g/mol
• Exact Mass: 560.29
• IUPAC Name: 1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pentyl]urea
• SMILES: CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCCCNC(=O)NC(C)(C)CO)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C30H44N2O6S/c1-19-9-14-22(27-25(35)24(34)26(36)28(38-27)39-4)17-23(19)16-21-12-10-20(11-13-21)8-6-5-7-15-31-29(37)32-30(2,3)18-33/h9-14,17,24-28,33-36H,5-8,15-16,18H2,1-4H3,(H2,31,32,37)/t24-,25-,26+,27+,28-/m1/s1
• InChIKey: RKRHIBRUKJZPQF-URYJJRPLSA-N
• XLogP: 3.21
• TPSA: 131.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.76
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pentyl]urea?

The IUPAC name of 1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pentyl]urea (CID 133081788) is 1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pentyl]urea.

What is the SMILES notation for 1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pentyl]urea?

The canonical SMILES for 1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pentyl]urea is CS[C@H]1O[C@@H](c2ccc(C)c(Cc3ccc(CCCCCNC(=O)NC(C)(C)CO)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pentyl]urea?

The InChIKey is RKRHIBRUKJZPQF-URYJJRPLSA-N. The full InChI is InChI=1S/C30H44N2O6S/c1-19-9-14-22(27-25(35)24(34)26(36)28(38-27)39-4)17-23(19)16-21-12-10-20(11-13-21)8-6-5-7-15-31-29(37)32-30(2,3)18-33/h9-14,17,24-28,33-36H,5-8,15-16,18H2,1-4H3,(H2,31,32,37)/t24-,25-,26+,27+,28-/m1/s1.

What are the key properties of 1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pentyl]urea?

1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pentyl]urea has a molecular weight of 560.76 g/mol, XLogP of 3.21, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-[4-[[2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]phenyl]methyl]phenyl]pentyl]urea is sourced from PubChem (CID 133081788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).