tert-butyl N-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-13-(2,5-difluorophenyl)-1-hydroxy-7,7-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecan-2-yl]carbamate

C37H62F2N2O8Si — CID 58075894

About tert-butyl N-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-13-(2,5-difluorophenyl)-1-hydroxy-7,7-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecan-2-yl]carbamate

tert-butyl N-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-13-(2,5-difluorophenyl)-1-hydroxy-7,7-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecan-2-yl]carbamate (PubChem CID 58075894) has the molecular formula C37H62F2N2O8Si and a molecular weight of 728.99 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-13-(2,5-difluorophenyl)-1-hydroxy-7,7-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-13-(2,5-difluorophenyl)-1-hydroxy-7,7-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecan-2-yl]carbamate
• PubChem CID: 58075894
• Molecular Formula: C37H62F2N2O8Si
• Molecular Weight: 728.99 g/mol
• Exact Mass: 728.42
• IUPAC Name: tert-butyl N-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-13-(2,5-difluorophenyl)-1-hydroxy-7,7-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecan-2-yl]carbamate
• SMILES: CC(C)(CCC(=O)CC(Cc1cc(F)ccc1F)NC(=O)OC(C)(C)C)CCC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C37H62F2N2O8Si/c1-34(2,3)47-32(45)40-26(21-24-20-25(38)14-15-28(24)39)22-27(43)16-18-37(10,11)19-17-30(44)31(49-50(12,13)36(7,8)9)29(23-42)41-33(46)48-35(4,5)6/h14-15,20,26,29,31,42H,16-19,21-23H2,1-13H3,(H,40,45)(H,41,46)/t26?,29-,31+/m1/s1
• InChIKey: HHJTUZJCEKYDSS-ZZIWSCQDSA-N
• XLogP: 7.79
• TPSA: 140.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.99
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-13-(2,5-difluorophenyl)-1-hydroxy-7,7-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-13-(2,5-difluorophenyl)-1-hydroxy-7,7-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecan-2-yl]carbamate (CID 58075894) is tert-butyl N-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-13-(2,5-difluorophenyl)-1-hydroxy-7,7-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-13-(2,5-difluorophenyl)-1-hydroxy-7,7-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-13-(2,5-difluorophenyl)-1-hydroxy-7,7-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecan-2-yl]carbamate is CC(C)(CCC(=O)CC(Cc1cc(F)ccc1F)NC(=O)OC(C)(C)C)CCC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-13-(2,5-difluorophenyl)-1-hydroxy-7,7-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecan-2-yl]carbamate?

The InChIKey is HHJTUZJCEKYDSS-ZZIWSCQDSA-N. The full InChI is InChI=1S/C37H62F2N2O8Si/c1-34(2,3)47-32(45)40-26(21-24-20-25(38)14-15-28(24)39)22-27(43)16-18-37(10,11)19-17-30(44)31(49-50(12,13)36(7,8)9)29(23-42)41-33(46)48-35(4,5)6/h14-15,20,26,29,31,42H,16-19,21-23H2,1-13H3,(H,40,45)(H,41,46)/t26?,29-,31+/m1/s1.

What are the key properties of tert-butyl N-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-13-(2,5-difluorophenyl)-1-hydroxy-7,7-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecan-2-yl]carbamate?

tert-butyl N-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-13-(2,5-difluorophenyl)-1-hydroxy-7,7-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecan-2-yl]carbamate has a molecular weight of 728.99 g/mol, XLogP of 7.79, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-13-(2,5-difluorophenyl)-1-hydroxy-7,7-dimethyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecan-2-yl]carbamate is sourced from PubChem (CID 58075894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).