(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid

C25H43F3N4O8 — CID 25161098

About (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid

(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 25161098) has the molecular formula C25H43F3N4O8 and a molecular weight of 584.63 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 25161098
• Molecular Formula: C25H43F3N4O8
• Molecular Weight: 584.63 g/mol
• Exact Mass: 584.30
• IUPAC Name: (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCOC(=O)[C@@H](NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O)C(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H42N4O6.C2HF3O2/c1-4-33-22(31)19(15(2)3)27-20(28)18(14-16-10-6-5-7-11-16)26-23(32)25-17(21(29)30)12-8-9-13-24;3-2(4,5)1(6)7/h15-19H,4-14,24H2,1-3H3,(H,27,28)(H,29,30)(H2,25,26,32);(H,6,7)/t17-,18+,19-;/m0./s1
• InChIKey: UFJXFXYQWQKEBO-FQTISCLSSA-N
• XLogP: 2.54
• TPSA: 197.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.63
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	6
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 (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid (CID 25161098) is (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid is CCOC(=O)[C@@H](NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O)C(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is UFJXFXYQWQKEBO-FQTISCLSSA-N. The full InChI is InChI=1S/C23H42N4O6.C2HF3O2/c1-4-33-22(31)19(15(2)3)27-20(28)18(14-16-10-6-5-7-11-16)26-23(32)25-17(21(29)30)12-8-9-13-24;3-2(4,5)1(6)7/h15-19H,4-14,24H2,1-3H3,(H,27,28)(H,29,30)(H2,25,26,32);(H,6,7)/t17-,18+,19-;/m0./s1.

What are the key properties of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid?

(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 584.63 g/mol, XLogP of 2.54, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25161098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).