[(2R)-1-[[(2S)-1-[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-(phenoxyamino)propan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate

C40H52FN3O10 — CID 139409251

About [(2R)-1-[[(2S)-1-[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-(phenoxyamino)propan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate

[(2R)-1-[[(2S)-1-[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-(phenoxyamino)propan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 139409251) has the molecular formula C40H52FN3O10 and a molecular weight of 753.87 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-1-[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-(phenoxyamino)propan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-1-[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-(phenoxyamino)propan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate
• PubChem CID: 139409251
• Molecular Formula: C40H52FN3O10
• Molecular Weight: 753.87 g/mol
• Exact Mass: 753.36
• IUPAC Name: [(2R)-1-[[(2S)-1-[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-(phenoxyamino)propan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate
• SMILES: C[C@@H](OC(=O)C1(N(C)C(=O)OC(C)(C)C)CC1)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C2=CCOCC2)cc1)C(=O)NOc1ccccc1
• InChI: InChI=1S/C40H52FN3O10/c1-26(51-36(48)40(20-21-40)44(8)37(49)53-38(2,3)4)34(46)43(7)31(25-39(5,6)41)35(47)52-32(33(45)42-54-30-12-10-9-11-13-30)24-27-14-16-28(17-15-27)29-18-22-50-23-19-29/h9-18,26,31-32H,19-25H2,1-8H3,(H,42,45)/t26-,31+,32-/m1/s1
• InChIKey: AHDMLXSWSPCNID-WHODAWOQSA-N
• XLogP: 5.35
• TPSA: 150.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.87
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-1-[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-(phenoxyamino)propan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate?

The IUPAC name of [(2R)-1-[[(2S)-1-[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-(phenoxyamino)propan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate (CID 139409251) is [(2R)-1-[[(2S)-1-[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-(phenoxyamino)propan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate.

What is the SMILES notation for [(2R)-1-[[(2S)-1-[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-(phenoxyamino)propan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate?

The canonical SMILES for [(2R)-1-[[(2S)-1-[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-(phenoxyamino)propan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate is C[C@@H](OC(=O)C1(N(C)C(=O)OC(C)(C)C)CC1)C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)O[C@H](Cc1ccc(C2=CCOCC2)cc1)C(=O)NOc1ccccc1.

What is the InChIKey of [(2R)-1-[[(2S)-1-[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-(phenoxyamino)propan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate?

The InChIKey is AHDMLXSWSPCNID-WHODAWOQSA-N. The full InChI is InChI=1S/C40H52FN3O10/c1-26(51-36(48)40(20-21-40)44(8)37(49)53-38(2,3)4)34(46)43(7)31(25-39(5,6)41)35(47)52-32(33(45)42-54-30-12-10-9-11-13-30)24-27-14-16-28(17-15-27)29-18-22-50-23-19-29/h9-18,26,31-32H,19-25H2,1-8H3,(H,42,45)/t26-,31+,32-/m1/s1.

What are the key properties of [(2R)-1-[[(2S)-1-[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-(phenoxyamino)propan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate?

[(2R)-1-[[(2S)-1-[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-(phenoxyamino)propan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate has a molecular weight of 753.87 g/mol, XLogP of 5.35, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-1-[(2R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)phenyl]-1-oxo-1-(phenoxyamino)propan-2-yl]oxy-4-fluoro-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl] 1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 139409251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).