tert-butyl (2S)-4-[(2S,3S,4R)-4-hydroxy-2,3,5-tris[(4-methoxyphenyl)methoxy]pentyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C42H59NO11S — CID 101263697

About tert-butyl (2S)-4-[(2S,3S,4R)-4-hydroxy-2,3,5-tris[(4-methoxyphenyl)methoxy]pentyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

tert-butyl (2S)-4-[(2S,3S,4R)-4-hydroxy-2,3,5-tris[(4-methoxyphenyl)methoxy]pentyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 101263697) has the molecular formula C42H59NO11S and a molecular weight of 786.00 g/mol. Its IUPAC name is tert-butyl (2S)-4-[(2S,3S,4R)-4-hydroxy-2,3,5-tris[(4-methoxyphenyl)methoxy]pentyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-4-[(2S,3S,4R)-4-hydroxy-2,3,5-tris[(4-methoxyphenyl)methoxy]pentyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 101263697
• Molecular Formula: C42H59NO11S
• Molecular Weight: 786.00 g/mol
• Exact Mass: 785.38
• IUPAC Name: tert-butyl (2S)-4-[(2S,3S,4R)-4-hydroxy-2,3,5-tris[(4-methoxyphenyl)methoxy]pentyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: COc1ccc(COC[C@@H](O)[C@H](OCc2ccc(OC)cc2)[C@@H](CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OCc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C42H59NO11S/c1-41(2,3)53-39(45)35(43-40(46)54-42(4,5)6)22-23-55-28-37(51-25-30-12-18-33(48-8)19-13-30)38(52-26-31-14-20-34(49-9)21-15-31)36(44)27-50-24-29-10-16-32(47-7)17-11-29/h10-21,35-38,44H,22-28H2,1-9H3,(H,43,46)/t35-,36+,37+,38-/m0/s1
• InChIKey: QAYYFEKTHWEIMC-LQDUMDOSSA-N
• XLogP: 7.12
• TPSA: 140.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	786.00
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[(2S,3S,4R)-4-hydroxy-2,3,5-tris[(4-methoxyphenyl)methoxy]pentyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of tert-butyl (2S)-4-[(2S,3S,4R)-4-hydroxy-2,3,5-tris[(4-methoxyphenyl)methoxy]pentyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 101263697) is tert-butyl (2S)-4-[(2S,3S,4R)-4-hydroxy-2,3,5-tris[(4-methoxyphenyl)methoxy]pentyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for tert-butyl (2S)-4-[(2S,3S,4R)-4-hydroxy-2,3,5-tris[(4-methoxyphenyl)methoxy]pentyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for tert-butyl (2S)-4-[(2S,3S,4R)-4-hydroxy-2,3,5-tris[(4-methoxyphenyl)methoxy]pentyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COc1ccc(COC[C@@H](O)[C@H](OCc2ccc(OC)cc2)[C@@H](CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OCc2ccc(OC)cc2)cc1.

What is the InChIKey of tert-butyl (2S)-4-[(2S,3S,4R)-4-hydroxy-2,3,5-tris[(4-methoxyphenyl)methoxy]pentyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is QAYYFEKTHWEIMC-LQDUMDOSSA-N. The full InChI is InChI=1S/C42H59NO11S/c1-41(2,3)53-39(45)35(43-40(46)54-42(4,5)6)22-23-55-28-37(51-25-30-12-18-33(48-8)19-13-30)38(52-26-31-14-20-34(49-9)21-15-31)36(44)27-50-24-29-10-16-32(47-7)17-11-29/h10-21,35-38,44H,22-28H2,1-9H3,(H,43,46)/t35-,36+,37+,38-/m0/s1.

What are the key properties of tert-butyl (2S)-4-[(2S,3S,4R)-4-hydroxy-2,3,5-tris[(4-methoxyphenyl)methoxy]pentyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

tert-butyl (2S)-4-[(2S,3S,4R)-4-hydroxy-2,3,5-tris[(4-methoxyphenyl)methoxy]pentyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 786.00 g/mol, XLogP of 7.12, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-4-[(2S,3S,4R)-4-hydroxy-2,3,5-tris[(4-methoxyphenyl)methoxy]pentyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 101263697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).