(4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-4-carboxy-2-(dodecanoylamino)butanoyl]amino]-5-oxohexanoic acid

C32H42F6N2O9 — CID 58899024

About (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-4-carboxy-2-(dodecanoylamino)butanoyl]amino]-5-oxohexanoic acid

(4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-4-carboxy-2-(dodecanoylamino)butanoyl]amino]-5-oxohexanoic acid (PubChem CID 58899024) has the molecular formula C32H42F6N2O9 and a molecular weight of 712.68 g/mol. Its IUPAC name is (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-4-carboxy-2-(dodecanoylamino)butanoyl]amino]-5-oxohexanoic acid.

Molecular Properties

• Compound Name: (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-4-carboxy-2-(dodecanoylamino)butanoyl]amino]-5-oxohexanoic acid
• PubChem CID: 58899024
• Molecular Formula: C32H42F6N2O9
• Molecular Weight: 712.68 g/mol
• Exact Mass: 712.28
• IUPAC Name: (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-4-carboxy-2-(dodecanoylamino)butanoyl]amino]-5-oxohexanoic acid
• SMILES: CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F
• InChI: InChI=1S/C32H42F6N2O9/c1-2-3-4-5-6-7-8-9-10-14-25(42)39-23(16-18-27(45)46)29(47)40-22(15-17-26(43)44)24(41)19-49-30(48)28-20(31(33,34)35)12-11-13-21(28)32(36,37)38/h11-13,22-23H,2-10,14-19H2,1H3,(H,39,42)(H,40,47)(H,43,44)(H,45,46)/t22-,23-/m0/s1
• InChIKey: JRDTXUYBDRKJIO-GOTSBHOMSA-N
• XLogP: 6.07
• TPSA: 176.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.68
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-4-carboxy-2-(dodecanoylamino)butanoyl]amino]-5-oxohexanoic acid?

The IUPAC name of (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-4-carboxy-2-(dodecanoylamino)butanoyl]amino]-5-oxohexanoic acid (CID 58899024) is (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-4-carboxy-2-(dodecanoylamino)butanoyl]amino]-5-oxohexanoic acid.

What is the SMILES notation for (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-4-carboxy-2-(dodecanoylamino)butanoyl]amino]-5-oxohexanoic acid?

The canonical SMILES for (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-4-carboxy-2-(dodecanoylamino)butanoyl]amino]-5-oxohexanoic acid is CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F.

What is the InChIKey of (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-4-carboxy-2-(dodecanoylamino)butanoyl]amino]-5-oxohexanoic acid?

The InChIKey is JRDTXUYBDRKJIO-GOTSBHOMSA-N. The full InChI is InChI=1S/C32H42F6N2O9/c1-2-3-4-5-6-7-8-9-10-14-25(42)39-23(16-18-27(45)46)29(47)40-22(15-17-26(43)44)24(41)19-49-30(48)28-20(31(33,34)35)12-11-13-21(28)32(36,37)38/h11-13,22-23H,2-10,14-19H2,1H3,(H,39,42)(H,40,47)(H,43,44)(H,45,46)/t22-,23-/m0/s1.

What are the key properties of (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-4-carboxy-2-(dodecanoylamino)butanoyl]amino]-5-oxohexanoic acid?

(4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-4-carboxy-2-(dodecanoylamino)butanoyl]amino]-5-oxohexanoic acid has a molecular weight of 712.68 g/mol, XLogP of 6.07, 23 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-[2,6-bis(trifluoromethyl)benzoyl]oxy-4-[[(2S)-4-carboxy-2-(dodecanoylamino)butanoyl]amino]-5-oxohexanoic acid is sourced from PubChem (CID 58899024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).