(3S)-3-[[(2S)-2-[(5-cyclooctylcyclooctanecarbonyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C31H42F4N2O6 — CID 167250732

About (3S)-3-[[(2S)-2-[(5-cyclooctylcyclooctanecarbonyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

(3S)-3-[[(2S)-2-[(5-cyclooctylcyclooctanecarbonyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 167250732) has the molecular formula C31H42F4N2O6 and a molecular weight of 614.68 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[(5-cyclooctylcyclooctanecarbonyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[(5-cyclooctylcyclooctanecarbonyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• PubChem CID: 167250732
• Molecular Formula: C31H42F4N2O6
• Molecular Weight: 614.68 g/mol
• Exact Mass: 614.30
• IUPAC Name: (3S)-3-[[(2S)-2-[(5-cyclooctylcyclooctanecarbonyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• SMILES: C[C@H](NC(=O)C1CCCC(C2CCCCCCC2)CCC1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C31H42F4N2O6/c1-18(36-31(42)21-13-7-11-20(12-8-14-21)19-9-5-3-2-4-6-10-19)30(41)37-24(16-26(39)40)25(38)17-43-29-27(34)22(32)15-23(33)28(29)35/h15,18-21,24H,2-14,16-17H2,1H3,(H,36,42)(H,37,41)(H,39,40)/t18-,20?,21?,24-/m0/s1
• InChIKey: PZIBCNNYOHWCFP-MBVLNIJPSA-N
• XLogP: 5.60
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.68
LogP ≤ 5	5.60
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)-2-[(5-cyclooctylcyclooctanecarbonyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[(5-cyclooctylcyclooctanecarbonyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 167250732) is (3S)-3-[[(2S)-2-[(5-cyclooctylcyclooctanecarbonyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

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

The canonical SMILES for (3S)-3-[[(2S)-2-[(5-cyclooctylcyclooctanecarbonyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is C[C@H](NC(=O)C1CCCC(C2CCCCCCC2)CCC1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F.

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

The InChIKey is PZIBCNNYOHWCFP-MBVLNIJPSA-N. The full InChI is InChI=1S/C31H42F4N2O6/c1-18(36-31(42)21-13-7-11-20(12-8-14-21)19-9-5-3-2-4-6-10-19)30(41)37-24(16-26(39)40)25(38)17-43-29-27(34)22(32)15-23(33)28(29)35/h15,18-21,24H,2-14,16-17H2,1H3,(H,36,42)(H,37,41)(H,39,40)/t18-,20?,21?,24-/m0/s1.

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

(3S)-3-[[(2S)-2-[(5-cyclooctylcyclooctanecarbonyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 614.68 g/mol, XLogP of 5.60, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[(5-cyclooctylcyclooctanecarbonyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 167250732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).