2-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylcarbamoyl]oxyethyldisulfanyl]ethyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate

C47H60N2O7S2 — CID 58607938

About 2-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylcarbamoyl]oxyethyldisulfanyl]ethyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate

2-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylcarbamoyl]oxyethyldisulfanyl]ethyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate (PubChem CID 58607938) has the molecular formula C47H60N2O7S2 and a molecular weight of 829.14 g/mol. Its IUPAC name is 2-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylcarbamoyl]oxyethyldisulfanyl]ethyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate.

Molecular Properties

• Compound Name: 2-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylcarbamoyl]oxyethyldisulfanyl]ethyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate
• PubChem CID: 58607938
• Molecular Formula: C47H60N2O7S2
• Molecular Weight: 829.14 g/mol
• Exact Mass: 828.38
• IUPAC Name: 2-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylcarbamoyl]oxyethyldisulfanyl]ethyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate
• SMILES: C[C@@H]([C@@H](O)c1ccccc1)N(C)C(=O)OCCSSCCOC(=O)C(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
• InChI: InChI=1S/C47H60N2O7S2/c1-35(43(51)37-15-8-5-9-16-37)48(4)45(53)56-32-34-58-57-33-31-55-44(52)46(2,3)38-24-22-36(23-25-38)42(50)21-14-28-49-29-26-41(27-30-49)47(54,39-17-10-6-11-18-39)40-19-12-7-13-20-40/h5-13,15-20,22-25,35,41-43,50-51,54H,14,21,26-34H2,1-4H3/t35-,42?,43+/m0/s1
• InChIKey: DSWFHPJWYUAHOA-SUNIGVCPSA-N
• XLogP: 8.54
• TPSA: 119.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.14
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylcarbamoyl]oxyethyldisulfanyl]ethyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate?

The IUPAC name of 2-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylcarbamoyl]oxyethyldisulfanyl]ethyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate (CID 58607938) is 2-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylcarbamoyl]oxyethyldisulfanyl]ethyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate.

What is the SMILES notation for 2-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylcarbamoyl]oxyethyldisulfanyl]ethyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate?

The canonical SMILES for 2-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylcarbamoyl]oxyethyldisulfanyl]ethyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate is C[C@@H]([C@@H](O)c1ccccc1)N(C)C(=O)OCCSSCCOC(=O)C(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.

What is the InChIKey of 2-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylcarbamoyl]oxyethyldisulfanyl]ethyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate?

The InChIKey is DSWFHPJWYUAHOA-SUNIGVCPSA-N. The full InChI is InChI=1S/C47H60N2O7S2/c1-35(43(51)37-15-8-5-9-16-37)48(4)45(53)56-32-34-58-57-33-31-55-44(52)46(2,3)38-24-22-36(23-25-38)42(50)21-14-28-49-29-26-41(27-30-49)47(54,39-17-10-6-11-18-39)40-19-12-7-13-20-40/h5-13,15-20,22-25,35,41-43,50-51,54H,14,21,26-34H2,1-4H3/t35-,42?,43+/m0/s1.

What are the key properties of 2-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylcarbamoyl]oxyethyldisulfanyl]ethyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate?

2-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylcarbamoyl]oxyethyldisulfanyl]ethyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate has a molecular weight of 829.14 g/mol, XLogP of 8.54, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylcarbamoyl]oxyethyldisulfanyl]ethyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 58607938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).