(2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]propaneperoxoate

C29H37F3N4O9S — CID 139931523

About (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]propaneperoxoate

(2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]propaneperoxoate (PubChem CID 139931523) has the molecular formula C29H37F3N4O9S and a molecular weight of 674.70 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]propaneperoxoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]propaneperoxoate
• PubChem CID: 139931523
• Molecular Formula: C29H37F3N4O9S
• Molecular Weight: 674.70 g/mol
• Exact Mass: 674.22
• IUPAC Name: (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]propaneperoxoate
• SMILES: Cc1c(C)c(S(=O)(=O)N[C@@H](Cc2ccc(OCCCON=C(N)N)cc2)C(=O)OOC(=O)C(F)(F)F)c(C)c2c1OC(C)(C)CC2
• InChI: InChI=1S/C29H37F3N4O9S/c1-16-17(2)24(18(3)21-11-12-28(4,5)43-23(16)21)46(39,40)36-22(25(37)44-45-26(38)29(30,31)32)15-19-7-9-20(10-8-19)41-13-6-14-42-35-27(33)34/h7-10,22,36H,6,11-15H2,1-5H3,(H4,33,34,35)/t22-/m0/s1
• InChIKey: PGYPHRYRCNBBII-QFIPXVFZSA-N
• XLogP: 3.14
• TPSA: 190.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.70
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]propaneperoxoate?

The IUPAC name of (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]propaneperoxoate (CID 139931523) is (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]propaneperoxoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]propaneperoxoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]propaneperoxoate is Cc1c(C)c(S(=O)(=O)N[C@@H](Cc2ccc(OCCCON=C(N)N)cc2)C(=O)OOC(=O)C(F)(F)F)c(C)c2c1OC(C)(C)CC2.

What is the InChIKey of (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]propaneperoxoate?

The InChIKey is PGYPHRYRCNBBII-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H37F3N4O9S/c1-16-17(2)24(18(3)21-11-12-28(4,5)43-23(16)21)46(39,40)36-22(25(37)44-45-26(38)29(30,31)32)15-19-7-9-20(10-8-19)41-13-6-14-42-35-27(33)34/h7-10,22,36H,6,11-15H2,1-5H3,(H4,33,34,35)/t22-/m0/s1.

What are the key properties of (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]propaneperoxoate?

(2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]propaneperoxoate has a molecular weight of 674.70 g/mol, XLogP of 3.14, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]propaneperoxoate is sourced from PubChem (CID 139931523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).