[(3S)-3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentyl] phenyl carbonate

C29H23F6N3O8 — CID 155090186

About [(3S)-3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentyl] phenyl carbonate

[(3S)-3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentyl] phenyl carbonate (PubChem CID 155090186) has the molecular formula C29H23F6N3O8 and a molecular weight of 655.50 g/mol. Its IUPAC name is [(3S)-3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentyl] phenyl carbonate.

Molecular Properties

• Compound Name: [(3S)-3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentyl] phenyl carbonate
• PubChem CID: 155090186
• Molecular Formula: C29H23F6N3O8
• Molecular Weight: 655.50 g/mol
• Exact Mass: 655.14
• IUPAC Name: [(3S)-3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentyl] phenyl carbonate
• SMILES: C[C@H](NC(=O)C(=O)Nc1c(F)cccc1F)C(=O)N[C@@H](CCOC(=O)Oc1ccccc1)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C29H23F6N3O8/c1-14(36-27(41)28(42)38-24-16(30)8-5-9-17(24)31)26(40)37-20(10-11-44-29(43)46-15-6-3-2-4-7-15)21(39)13-45-25-22(34)18(32)12-19(33)23(25)35/h2-9,12,14,20H,10-11,13H2,1H3,(H,36,41)(H,37,40)(H,38,42)/t14-,20-/m0/s1
• InChIKey: ISAZZBSSTWRQHM-XOBRGWDASA-N
• XLogP: 3.70
• TPSA: 149.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.50
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentyl] phenyl carbonate?

The IUPAC name of [(3S)-3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentyl] phenyl carbonate (CID 155090186) is [(3S)-3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentyl] phenyl carbonate.

What is the SMILES notation for [(3S)-3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentyl] phenyl carbonate?

The canonical SMILES for [(3S)-3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentyl] phenyl carbonate is C[C@H](NC(=O)C(=O)Nc1c(F)cccc1F)C(=O)N[C@@H](CCOC(=O)Oc1ccccc1)C(=O)COc1c(F)c(F)cc(F)c1F.

What is the InChIKey of [(3S)-3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentyl] phenyl carbonate?

The InChIKey is ISAZZBSSTWRQHM-XOBRGWDASA-N. The full InChI is InChI=1S/C29H23F6N3O8/c1-14(36-27(41)28(42)38-24-16(30)8-5-9-17(24)31)26(40)37-20(10-11-44-29(43)46-15-6-3-2-4-7-15)21(39)13-45-25-22(34)18(32)12-19(33)23(25)35/h2-9,12,14,20H,10-11,13H2,1H3,(H,36,41)(H,37,40)(H,38,42)/t14-,20-/m0/s1.

What are the key properties of [(3S)-3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentyl] phenyl carbonate?

[(3S)-3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentyl] phenyl carbonate has a molecular weight of 655.50 g/mol, XLogP of 3.70, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[(2S)-2-[[2-(2,6-difluoroanilino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentyl] phenyl carbonate is sourced from PubChem (CID 155090186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).