(2,3,4,5,6-pentafluorophenyl) (2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoate

C31H35F5N4O5 — CID 58936851

About (2,3,4,5,6-pentafluorophenyl) (2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoate

(2,3,4,5,6-pentafluorophenyl) (2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoate (PubChem CID 58936851) has the molecular formula C31H35F5N4O5 and a molecular weight of 638.63 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) (2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoate
• PubChem CID: 58936851
• Molecular Formula: C31H35F5N4O5
• Molecular Weight: 638.63 g/mol
• Exact Mass: 638.25
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) (2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoate
• SMILES: CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C31H35F5N4O5/c1-2-3-4-5-6-7-8-13-23(42)39-20(14-17-16-38-19-12-10-9-11-18(17)19)30(43)40-21(15-22(37)41)31(44)45-29-27(35)25(33)24(32)26(34)28(29)36/h9-12,16,20-21,38H,2-8,13-15H2,1H3,(H2,37,41)(H,39,42)(H,40,43)/t20-,21+/m0/s1
• InChIKey: NRSQTXNSNIASOI-LEWJYISDSA-N
• XLogP: 5.00
• TPSA: 143.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.63
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoate (CID 58936851) is (2,3,4,5,6-pentafluorophenyl) (2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoate is CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoate?

The InChIKey is NRSQTXNSNIASOI-LEWJYISDSA-N. The full InChI is InChI=1S/C31H35F5N4O5/c1-2-3-4-5-6-7-8-13-23(42)39-20(14-17-16-38-19-12-10-9-11-18(17)19)30(43)40-21(15-22(37)41)31(44)45-29-27(35)25(33)24(32)26(34)28(29)36/h9-12,16,20-21,38H,2-8,13-15H2,1H3,(H2,37,41)(H,39,42)(H,40,43)/t20-,21+/m0/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) (2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoate?

(2,3,4,5,6-pentafluorophenyl) (2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoate has a molecular weight of 638.63 g/mol, XLogP of 5.00, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) (2R)-4-amino-2-[[(2S)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoate is sourced from PubChem (CID 58936851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).