1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-6,6,6-trifluorohexanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;tris(2,2,2-trifluoroacetic acid)

C33H42F12N4O11 — CID 175739279

About 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-6,6,6-trifluorohexanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;tris(2,2,2-trifluoroacetic acid)

1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-6,6,6-trifluorohexanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;tris(2,2,2-trifluoroacetic acid) (PubChem CID 175739279) has the molecular formula C33H42F12N4O11 and a molecular weight of 898.69 g/mol. Its IUPAC name is 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-6,6,6-trifluorohexanoyl]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]-6,6,6-trifluorohexanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 175739279
• Molecular Formula: C33H42F12N4O11
• Molecular Weight: 898.69 g/mol
• Exact Mass: 898.27
• IUPAC Name: 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-6,6,6-trifluorohexanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;tris(2,2,2-trifluoroacetic acid)
• SMILES: CCCCC(NC(=O)[C@@H](CCCC(F)(F)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/C27H39F3N4O5.3C2HF3O2/c1-2-3-10-22(25(37)34-15-12-19(13-16-34)26(38)39)33-24(36)21(11-7-14-27(28,29)30)32-23(35)20(31)17-18-8-5-4-6-9-18;3*3-2(4,5)1(6)7/h4-6,8-9,19-22H,2-3,7,10-17,31H2,1H3,(H,32,35)(H,33,36)(H,38,39);3*(H,6,7)/t20-,21-,22?;;;/m1.../s1
• InChIKey: ZBBHBNZGOUAQMQ-STBFBPTJSA-N
• XLogP: 4.67
• TPSA: 253.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.69
LogP ≤ 5	4.67
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]-6,6,6-trifluorohexanoyl]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]-6,6,6-trifluorohexanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;tris(2,2,2-trifluoroacetic acid) (CID 175739279) is 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-6,6,6-trifluorohexanoyl]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]-6,6,6-trifluorohexanoyl]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]-6,6,6-trifluorohexanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;tris(2,2,2-trifluoroacetic acid) is CCCCC(NC(=O)[C@@H](CCCC(F)(F)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]-6,6,6-trifluorohexanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is ZBBHBNZGOUAQMQ-STBFBPTJSA-N. The full InChI is InChI=1S/C27H39F3N4O5.3C2HF3O2/c1-2-3-10-22(25(37)34-15-12-19(13-16-34)26(38)39)33-24(36)21(11-7-14-27(28,29)30)32-23(35)20(31)17-18-8-5-4-6-9-18;3*3-2(4,5)1(6)7/h4-6,8-9,19-22H,2-3,7,10-17,31H2,1H3,(H,32,35)(H,33,36)(H,38,39);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]-6,6,6-trifluorohexanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;tris(2,2,2-trifluoroacetic acid)?

1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-6,6,6-trifluorohexanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 898.69 g/mol, XLogP of 4.67, 14 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]-6,6,6-trifluorohexanoyl]amino]hexanoyl]piperidine-4-carboxylic acid;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175739279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).