(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(1-methylpiperidin-4-yl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid

C24H42F3N5O6 — CID 25159410

About (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(1-methylpiperidin-4-yl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid

(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(1-methylpiperidin-4-yl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 25159410) has the molecular formula C24H42F3N5O6 and a molecular weight of 553.62 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(1-methylpiperidin-4-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-[(1-methylpiperidin-4-yl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 25159410
• Molecular Formula: C24H42F3N5O6
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.31
• IUPAC Name: (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(1-methylpiperidin-4-yl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CN1CCC(NC(=O)[C@@H](CC2CCCCC2)NC(=O)N[C@@H](CCCCN)C(=O)O)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H41N5O4.C2HF3O2/c1-27-13-10-17(11-14-27)24-20(28)19(15-16-7-3-2-4-8-16)26-22(31)25-18(21(29)30)9-5-6-12-23;3-2(4,5)1(6)7/h16-19H,2-15,23H2,1H3,(H,24,28)(H,29,30)(H2,25,26,31);(H,6,7)/t18-,19+;/m0./s1
• InChIKey: CKTKLBOVSKZPGA-GRTNUQQKSA-N
• XLogP: 2.05
• TPSA: 174.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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-[(1-methylpiperidin-4-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-[(1-methylpiperidin-4-yl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid (CID 25159410) is (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(1-methylpiperidin-4-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-[(1-methylpiperidin-4-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-[(1-methylpiperidin-4-yl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid is CN1CCC(NC(=O)[C@@H](CC2CCCCC2)NC(=O)N[C@@H](CCCCN)C(=O)O)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(1-methylpiperidin-4-yl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is CKTKLBOVSKZPGA-GRTNUQQKSA-N. The full InChI is InChI=1S/C22H41N5O4.C2HF3O2/c1-27-13-10-17(11-14-27)24-20(28)19(15-16-7-3-2-4-8-16)26-22(31)25-18(21(29)30)9-5-6-12-23;3-2(4,5)1(6)7/h16-19H,2-15,23H2,1H3,(H,24,28)(H,29,30)(H2,25,26,31);(H,6,7)/t18-,19+;/m0./s1.

What are the key properties of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(1-methylpiperidin-4-yl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid?

(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(1-methylpiperidin-4-yl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 553.62 g/mol, XLogP of 2.05, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(1-methylpiperidin-4-yl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25159410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).