[(2R,3S)-13-(2,5-difluorophenyl)-1-hydroxy-7,7-dimethyl-2,12-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecan-3-yl] acetate

C33H50F2N2O9 — CID 58075937

About [(2R,3S)-13-(2,5-difluorophenyl)-1-hydroxy-7,7-dimethyl-2,12-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecan-3-yl] acetate

[(2R,3S)-13-(2,5-difluorophenyl)-1-hydroxy-7,7-dimethyl-2,12-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecan-3-yl] acetate (PubChem CID 58075937) has the molecular formula C33H50F2N2O9 and a molecular weight of 656.76 g/mol. Its IUPAC name is [(2R,3S)-13-(2,5-difluorophenyl)-1-hydroxy-7,7-dimethyl-2,12-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S)-13-(2,5-difluorophenyl)-1-hydroxy-7,7-dimethyl-2,12-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecan-3-yl] acetate
• PubChem CID: 58075937
• Molecular Formula: C33H50F2N2O9
• Molecular Weight: 656.76 g/mol
• Exact Mass: 656.35
• IUPAC Name: [(2R,3S)-13-(2,5-difluorophenyl)-1-hydroxy-7,7-dimethyl-2,12-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecan-3-yl] acetate
• SMILES: CC(=O)O[C@H](C(=O)CCC(C)(C)CCC(=O)CC(Cc1cc(F)ccc1F)NC(=O)OC(C)(C)C)[C@@H](CO)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H50F2N2O9/c1-20(39)44-28(26(19-38)37-30(43)46-32(5,6)7)27(41)13-15-33(8,9)14-12-24(40)18-23(36-29(42)45-31(2,3)4)17-21-16-22(34)10-11-25(21)35/h10-11,16,23,26,28,38H,12-15,17-19H2,1-9H3,(H,36,42)(H,37,43)/t23?,26-,28+/m1/s1
• InChIKey: UVHJLELHLPBJJJ-ZRLNXTAHSA-N
• XLogP: 5.33
• TPSA: 157.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.76
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-13-(2,5-difluorophenyl)-1-hydroxy-7,7-dimethyl-2,12-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecan-3-yl] acetate?

The IUPAC name of [(2R,3S)-13-(2,5-difluorophenyl)-1-hydroxy-7,7-dimethyl-2,12-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecan-3-yl] acetate (CID 58075937) is [(2R,3S)-13-(2,5-difluorophenyl)-1-hydroxy-7,7-dimethyl-2,12-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecan-3-yl] acetate.

What is the SMILES notation for [(2R,3S)-13-(2,5-difluorophenyl)-1-hydroxy-7,7-dimethyl-2,12-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecan-3-yl] acetate?

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

What is the InChIKey of [(2R,3S)-13-(2,5-difluorophenyl)-1-hydroxy-7,7-dimethyl-2,12-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecan-3-yl] acetate?

The InChIKey is UVHJLELHLPBJJJ-ZRLNXTAHSA-N. The full InChI is InChI=1S/C33H50F2N2O9/c1-20(39)44-28(26(19-38)37-30(43)46-32(5,6)7)27(41)13-15-33(8,9)14-12-24(40)18-23(36-29(42)45-31(2,3)4)17-21-16-22(34)10-11-25(21)35/h10-11,16,23,26,28,38H,12-15,17-19H2,1-9H3,(H,36,42)(H,37,43)/t23?,26-,28+/m1/s1.

What are the key properties of [(2R,3S)-13-(2,5-difluorophenyl)-1-hydroxy-7,7-dimethyl-2,12-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecan-3-yl] acetate?

[(2R,3S)-13-(2,5-difluorophenyl)-1-hydroxy-7,7-dimethyl-2,12-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecan-3-yl] acetate has a molecular weight of 656.76 g/mol, XLogP of 5.33, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-13-(2,5-difluorophenyl)-1-hydroxy-7,7-dimethyl-2,12-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecan-3-yl] acetate is sourced from PubChem (CID 58075937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).