(3S)-3-[[(2S)-3-cyclohexyl-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C32H32F4N2O6 — CID 59123811

About (3S)-3-[[(2S)-3-cyclohexyl-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

(3S)-3-[[(2S)-3-cyclohexyl-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 59123811) has the molecular formula C32H32F4N2O6 and a molecular weight of 616.61 g/mol. Its IUPAC name is (3S)-3-[[(2S)-3-cyclohexyl-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-3-cyclohexyl-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• PubChem CID: 59123811
• Molecular Formula: C32H32F4N2O6
• Molecular Weight: 616.61 g/mol
• Exact Mass: 616.22
• IUPAC Name: (3S)-3-[[(2S)-3-cyclohexyl-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• SMILES: O=C(O)C[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)Cc1cccc2ccccc12)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C32H32F4N2O6/c33-22-15-23(34)30(36)31(29(22)35)44-17-26(39)24(16-28(41)42)38-32(43)25(13-18-7-2-1-3-8-18)37-27(40)14-20-11-6-10-19-9-4-5-12-21(19)20/h4-6,9-12,15,18,24-25H,1-3,7-8,13-14,16-17H2,(H,37,40)(H,38,43)(H,41,42)/t24-,25-/m0/s1
• InChIKey: QJLOLZAWZBGSSS-DQEYMECFSA-N
• XLogP: 5.00
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.61
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-3-cyclohexyl-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The IUPAC name of (3S)-3-[[(2S)-3-cyclohexyl-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 59123811) is (3S)-3-[[(2S)-3-cyclohexyl-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-3-cyclohexyl-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-3-cyclohexyl-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is O=C(O)C[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)Cc1cccc2ccccc12)C(=O)COc1c(F)c(F)cc(F)c1F.

What is the InChIKey of (3S)-3-[[(2S)-3-cyclohexyl-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The InChIKey is QJLOLZAWZBGSSS-DQEYMECFSA-N. The full InChI is InChI=1S/C32H32F4N2O6/c33-22-15-23(34)30(36)31(29(22)35)44-17-26(39)24(16-28(41)42)38-32(43)25(13-18-7-2-1-3-8-18)37-27(40)14-20-11-6-10-19-9-4-5-12-21(19)20/h4-6,9-12,15,18,24-25H,1-3,7-8,13-14,16-17H2,(H,37,40)(H,38,43)(H,41,42)/t24-,25-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-3-cyclohexyl-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

(3S)-3-[[(2S)-3-cyclohexyl-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 616.61 g/mol, XLogP of 5.00, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-3-cyclohexyl-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 59123811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).