1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-fluoro-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;tris(2,2,2-trifluoroacetic acid)

C33H44F10N4O11 — CID 175739291

About 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-fluoro-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;tris(2,2,2-trifluoroacetic acid)

1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-fluoro-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;tris(2,2,2-trifluoroacetic acid) (PubChem CID 175739291) has the molecular formula C33H44F10N4O11 and a molecular weight of 862.71 g/mol. Its IUPAC name is 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-fluoro-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-fluoro-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 175739291
• Molecular Formula: C33H44F10N4O11
• Molecular Weight: 862.71 g/mol
• Exact Mass: 862.28
• IUPAC Name: 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-fluoro-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;tris(2,2,2-trifluoroacetic acid)
• SMILES: CCCCC(NC(=O)[C@@H](CC(C)(C)F)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC(C(=O)O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H41FN4O5.3C2HF3O2/c1-4-5-11-21(25(35)32-14-12-19(13-15-32)26(36)37)30-24(34)22(17-27(2,3)28)31-23(33)20(29)16-18-9-7-6-8-10-18;3*3-2(4,5)1(6)7/h6-10,19-22H,4-5,11-17,29H2,1-3H3,(H,30,34)(H,31,33)(H,36,37);3*(H,6,7)/t20-,21?,22-;;;/m1.../s1
• InChIKey: DMUWPTNADBRZFP-KFKZYKTFSA-N
• XLogP: 4.08
• TPSA: 253.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.71
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-fluoro-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-fluoro-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;tris(2,2,2-trifluoroacetic acid) (CID 175739291) is 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-fluoro-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-fluoro-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-fluoro-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;tris(2,2,2-trifluoroacetic acid) is CCCCC(NC(=O)[C@@H](CC(C)(C)F)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC(C(=O)O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-fluoro-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is DMUWPTNADBRZFP-KFKZYKTFSA-N. The full InChI is InChI=1S/C27H41FN4O5.3C2HF3O2/c1-4-5-11-21(25(35)32-14-12-19(13-15-32)26(36)37)30-24(34)22(17-27(2,3)28)31-23(33)20(29)16-18-9-7-6-8-10-18;3*3-2(4,5)1(6)7/h6-10,19-22H,4-5,11-17,29H2,1-3H3,(H,30,34)(H,31,33)(H,36,37);3*(H,6,7)/t20-,21?,22-;;;/m1.../s1.

What are the key properties of 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-fluoro-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;tris(2,2,2-trifluoroacetic acid)?

1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-fluoro-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 862.71 g/mol, XLogP of 4.08, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-fluoro-4-methylpentanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175739291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).