tert-butyl [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate

C30H40F2N2O7S — CID 121432550

About tert-butyl [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate

tert-butyl [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (PubChem CID 121432550) has the molecular formula C30H40F2N2O7S and a molecular weight of 610.72 g/mol. Its IUPAC name is tert-butyl [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.

Molecular Properties

• Compound Name: tert-butyl [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
• PubChem CID: 121432550
• Molecular Formula: C30H40F2N2O7S
• Molecular Weight: 610.72 g/mol
• Exact Mass: 610.25
• IUPAC Name: tert-butyl [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
• SMILES: CC(c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F)N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H40F2N2O7S/c1-19-14-15-26(21-12-10-9-11-13-21)42(37,38)33(19)18-22-16-25(32)23(17-24(22)31)20(2)34(27(35)39-29(3,4)5)41-28(36)40-30(6,7)8/h9-13,16-17,19-20,26H,14-15,18H2,1-8H3/t19-,20?,26+/m0/s1
• InChIKey: RRHVHPTXILOTFJ-IDCWFWBWSA-N
• XLogP: 7.18
• TPSA: 102.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.72
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?

The IUPAC name of tert-butyl [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (CID 121432550) is tert-butyl [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.

What is the SMILES notation for tert-butyl [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?

The canonical SMILES for tert-butyl [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is CC(c1cc(F)c(CN2[C@@H](C)CC[C@H](c3ccccc3)S2(=O)=O)cc1F)N(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?

The InChIKey is RRHVHPTXILOTFJ-IDCWFWBWSA-N. The full InChI is InChI=1S/C30H40F2N2O7S/c1-19-14-15-26(21-12-10-9-11-13-21)42(37,38)33(19)18-22-16-25(32)23(17-24(22)31)20(2)34(27(35)39-29(3,4)5)41-28(36)40-30(6,7)8/h9-13,16-17,19-20,26H,14-15,18H2,1-8H3/t19-,20?,26+/m0/s1.

What are the key properties of tert-butyl [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?

tert-butyl [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate has a molecular weight of 610.72 g/mol, XLogP of 7.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is sourced from PubChem (CID 121432550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).