[(E,1R,2R)-1-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-6-(hydroxyamino)-2-methoxy-5-methyl-6-oxohex-4-enyl] N-(4-methoxyphenyl)carbamate

C40H47F17N2O8Si — CID 23902535

About [(E,1R,2R)-1-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-6-(hydroxyamino)-2-methoxy-5-methyl-6-oxohex-4-enyl] N-(4-methoxyphenyl)carbamate

[(E,1R,2R)-1-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-6-(hydroxyamino)-2-methoxy-5-methyl-6-oxohex-4-enyl] N-(4-methoxyphenyl)carbamate (PubChem CID 23902535) has the molecular formula C40H47F17N2O8Si and a molecular weight of 1034.87 g/mol. Its IUPAC name is [(E,1R,2R)-1-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-6-(hydroxyamino)-2-methoxy-5-methyl-6-oxohex-4-enyl] N-(4-methoxyphenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1R,2R)-1-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-6-(hydroxyamino)-2-methoxy-5-methyl-6-oxohex-4-enyl] N-(4-methoxyphenyl)carbamate
• PubChem CID: 23902535
• Molecular Formula: C40H47F17N2O8Si
• Molecular Weight: 1034.87 g/mol
• Exact Mass: 1034.28
• IUPAC Name: [(E,1R,2R)-1-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-6-(hydroxyamino)-2-methoxy-5-methyl-6-oxohex-4-enyl] N-(4-methoxyphenyl)carbamate
• SMILES: COc1ccc(NC(=O)O[C@H](c2ccc(OCCO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(C)C)C(C)C)cc2)[C@@H](C/C=C(\C)C(=O)NO)OC)cc1
• InChI: InChI=1S/C40H47F17N2O8Si/c1-22(2)68(23(3)4,21-18-33(41,42)34(43,44)35(45,46)36(47,48)37(49,50)38(51,52)39(53,54)40(55,56)57)66-20-19-65-28-13-9-25(10-14-28)30(29(64-7)17-8-24(5)31(60)59-62)67-32(61)58-26-11-15-27(63-6)16-12-26/h8-16,22-23,29-30,62H,17-21H2,1-7H3,(H,58,61)(H,59,60)/b24-8+/t29-,30-/m1/s1
• InChIKey: SEWGBWAPDCQKNI-YBMNPBGHSA-N
• XLogP: 12.40
• TPSA: 124.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1034.87
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,1R,2R)-1-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-6-(hydroxyamino)-2-methoxy-5-methyl-6-oxohex-4-enyl] N-(4-methoxyphenyl)carbamate?

The IUPAC name of [(E,1R,2R)-1-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-6-(hydroxyamino)-2-methoxy-5-methyl-6-oxohex-4-enyl] N-(4-methoxyphenyl)carbamate (CID 23902535) is [(E,1R,2R)-1-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-6-(hydroxyamino)-2-methoxy-5-methyl-6-oxohex-4-enyl] N-(4-methoxyphenyl)carbamate.

What is the SMILES notation for [(E,1R,2R)-1-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-6-(hydroxyamino)-2-methoxy-5-methyl-6-oxohex-4-enyl] N-(4-methoxyphenyl)carbamate?

The canonical SMILES for [(E,1R,2R)-1-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-6-(hydroxyamino)-2-methoxy-5-methyl-6-oxohex-4-enyl] N-(4-methoxyphenyl)carbamate is COc1ccc(NC(=O)O[C@H](c2ccc(OCCO[Si](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(C)C)C(C)C)cc2)[C@@H](C/C=C(\C)C(=O)NO)OC)cc1.

What is the InChIKey of [(E,1R,2R)-1-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-6-(hydroxyamino)-2-methoxy-5-methyl-6-oxohex-4-enyl] N-(4-methoxyphenyl)carbamate?

The InChIKey is SEWGBWAPDCQKNI-YBMNPBGHSA-N. The full InChI is InChI=1S/C40H47F17N2O8Si/c1-22(2)68(23(3)4,21-18-33(41,42)34(43,44)35(45,46)36(47,48)37(49,50)38(51,52)39(53,54)40(55,56)57)66-20-19-65-28-13-9-25(10-14-28)30(29(64-7)17-8-24(5)31(60)59-62)67-32(61)58-26-11-15-27(63-6)16-12-26/h8-16,22-23,29-30,62H,17-21H2,1-7H3,(H,58,61)(H,59,60)/b24-8+/t29-,30-/m1/s1.

What are the key properties of [(E,1R,2R)-1-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-6-(hydroxyamino)-2-methoxy-5-methyl-6-oxohex-4-enyl] N-(4-methoxyphenyl)carbamate?

[(E,1R,2R)-1-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-6-(hydroxyamino)-2-methoxy-5-methyl-6-oxohex-4-enyl] N-(4-methoxyphenyl)carbamate has a molecular weight of 1034.87 g/mol, XLogP of 12.40, 25 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R,2R)-1-[4-[2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyethoxy]phenyl]-6-(hydroxyamino)-2-methoxy-5-methyl-6-oxohex-4-enyl] N-(4-methoxyphenyl)carbamate is sourced from PubChem (CID 23902535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).