methyl (2S)-2-[(3-anilino-2,2-difluoro-3-phenylpropanoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C27H35F2N3O5 — CID 155933892

About methyl (2S)-2-[(3-anilino-2,2-difluoro-3-phenylpropanoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

methyl (2S)-2-[(3-anilino-2,2-difluoro-3-phenylpropanoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 155933892) has the molecular formula C27H35F2N3O5 and a molecular weight of 519.59 g/mol. Its IUPAC name is methyl (2S)-2-[(3-anilino-2,2-difluoro-3-phenylpropanoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(3-anilino-2,2-difluoro-3-phenylpropanoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• PubChem CID: 155933892
• Molecular Formula: C27H35F2N3O5
• Molecular Weight: 519.59 g/mol
• Exact Mass: 519.25
• IUPAC Name: methyl (2S)-2-[(3-anilino-2,2-difluoro-3-phenylpropanoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• SMILES: COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)C(F)(F)C(Nc1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H35F2N3O5/c1-26(2,3)37-25(35)30-18-12-11-17-21(23(33)36-4)32-24(34)27(28,29)22(19-13-7-5-8-14-19)31-20-15-9-6-10-16-20/h5-10,13-16,21-22,31H,11-12,17-18H2,1-4H3,(H,30,35)(H,32,34)/t21-,22?/m0/s1
• InChIKey: AIPKIQHLPGMICV-HMTLIYDFSA-N
• XLogP: 4.83
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.59
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-anilino-2,2-difluoro-3-phenylpropanoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The IUPAC name of methyl (2S)-2-[(3-anilino-2,2-difluoro-3-phenylpropanoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 155933892) is methyl (2S)-2-[(3-anilino-2,2-difluoro-3-phenylpropanoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

What is the SMILES notation for methyl (2S)-2-[(3-anilino-2,2-difluoro-3-phenylpropanoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The canonical SMILES for methyl (2S)-2-[(3-anilino-2,2-difluoro-3-phenylpropanoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)C(F)(F)C(Nc1ccccc1)c1ccccc1.

What is the InChIKey of methyl (2S)-2-[(3-anilino-2,2-difluoro-3-phenylpropanoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The InChIKey is AIPKIQHLPGMICV-HMTLIYDFSA-N. The full InChI is InChI=1S/C27H35F2N3O5/c1-26(2,3)37-25(35)30-18-12-11-17-21(23(33)36-4)32-24(34)27(28,29)22(19-13-7-5-8-14-19)31-20-15-9-6-10-16-20/h5-10,13-16,21-22,31H,11-12,17-18H2,1-4H3,(H,30,35)(H,32,34)/t21-,22?/m0/s1.

What are the key properties of methyl (2S)-2-[(3-anilino-2,2-difluoro-3-phenylpropanoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

methyl (2S)-2-[(3-anilino-2,2-difluoro-3-phenylpropanoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 519.59 g/mol, XLogP of 4.83, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(3-anilino-2,2-difluoro-3-phenylpropanoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 155933892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).