3-[[(2S)-2-[[(2S)-3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid

C25H33Cl2F2N3O7 — CID 59990567

About 3-[[(2S)-2-[[(2S)-3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid

3-[[(2S)-2-[[(2S)-3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid (PubChem CID 59990567) has the molecular formula C25H33Cl2F2N3O7 and a molecular weight of 596.46 g/mol. Its IUPAC name is 3-[[(2S)-2-[[(2S)-3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-2-[[(2S)-3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
• PubChem CID: 59990567
• Molecular Formula: C25H33Cl2F2N3O7
• Molecular Weight: 596.46 g/mol
• Exact Mass: 595.17
• IUPAC Name: 3-[[(2S)-2-[[(2S)-3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OC(C)(C)C)C(=O)NC(CC(F)F)C(=O)C(=O)O
• InChI: InChI=1S/C25H33Cl2F2N3O7/c1-12(2)8-17(21(34)30-16(11-19(28)29)20(33)23(36)37)31-22(35)18(32-24(38)39-25(3,4)5)10-13-6-7-14(26)15(27)9-13/h6-7,9,12,16-19H,8,10-11H2,1-5H3,(H,30,34)(H,31,35)(H,32,38)(H,36,37)/t16?,17-,18-/m0/s1
• InChIKey: DTJFXNRWTPTYAK-FQECFTEESA-N
• XLogP: 3.75
• TPSA: 150.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.46
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[(2S)-3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid?

The IUPAC name of 3-[[(2S)-2-[[(2S)-3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid (CID 59990567) is 3-[[(2S)-2-[[(2S)-3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid.

What is the SMILES notation for 3-[[(2S)-2-[[(2S)-3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid?

The canonical SMILES for 3-[[(2S)-2-[[(2S)-3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OC(C)(C)C)C(=O)NC(CC(F)F)C(=O)C(=O)O.

What is the InChIKey of 3-[[(2S)-2-[[(2S)-3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid?

The InChIKey is DTJFXNRWTPTYAK-FQECFTEESA-N. The full InChI is InChI=1S/C25H33Cl2F2N3O7/c1-12(2)8-17(21(34)30-16(11-19(28)29)20(33)23(36)37)31-22(35)18(32-24(38)39-25(3,4)5)10-13-6-7-14(26)15(27)9-13/h6-7,9,12,16-19H,8,10-11H2,1-5H3,(H,30,34)(H,31,35)(H,32,38)(H,36,37)/t16?,17-,18-/m0/s1.

What are the key properties of 3-[[(2S)-2-[[(2S)-3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid?

3-[[(2S)-2-[[(2S)-3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid has a molecular weight of 596.46 g/mol, XLogP of 3.75, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-[[(2S)-3-(3,4-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid is sourced from PubChem (CID 59990567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).