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

C34H44F12N4O11 — CID 175739213

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

methyl 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-6,6,6-trifluorohexanoyl]amino]hexanoyl]piperidine-4-carboxylate;tris(2,2,2-trifluoroacetic acid) (PubChem CID 175739213) has the molecular formula C34H44F12N4O11 and a molecular weight of 912.72 g/mol. Its IUPAC name is methyl 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-6,6,6-trifluorohexanoyl]amino]hexanoyl]piperidine-4-carboxylate;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: methyl 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-6,6,6-trifluorohexanoyl]amino]hexanoyl]piperidine-4-carboxylate;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 175739213
• Molecular Formula: C34H44F12N4O11
• Molecular Weight: 912.72 g/mol
• Exact Mass: 912.28
• IUPAC Name: methyl 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-6,6,6-trifluorohexanoyl]amino]hexanoyl]piperidine-4-carboxylate;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)OC)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/C28H41F3N4O5.3C2HF3O2/c1-3-4-11-23(26(38)35-16-13-20(14-17-35)27(39)40-2)34-25(37)22(12-8-15-28(29,30)31)33-24(36)21(32)18-19-9-6-5-7-10-19;3*3-2(4,5)1(6)7/h5-7,9-10,20-23H,3-4,8,11-18,32H2,1-2H3,(H,33,36)(H,34,37);3*(H,6,7)/t21-,22-,23?;;;/m1.../s1
• InChIKey: YNOVLNMBZHVSHX-QDGXGTTESA-N
• XLogP: 4.76
• TPSA: 242.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.72
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-6,6,6-trifluorohexanoyl]amino]hexanoyl]piperidine-4-carboxylate;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of methyl 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-6,6,6-trifluorohexanoyl]amino]hexanoyl]piperidine-4-carboxylate;tris(2,2,2-trifluoroacetic acid) (CID 175739213) is methyl 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-6,6,6-trifluorohexanoyl]amino]hexanoyl]piperidine-4-carboxylate;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for methyl 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-6,6,6-trifluorohexanoyl]amino]hexanoyl]piperidine-4-carboxylate;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for methyl 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-6,6,6-trifluorohexanoyl]amino]hexanoyl]piperidine-4-carboxylate;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)OC)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 methyl 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-6,6,6-trifluorohexanoyl]amino]hexanoyl]piperidine-4-carboxylate;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is YNOVLNMBZHVSHX-QDGXGTTESA-N. The full InChI is InChI=1S/C28H41F3N4O5.3C2HF3O2/c1-3-4-11-23(26(38)35-16-13-20(14-17-35)27(39)40-2)34-25(37)22(12-8-15-28(29,30)31)33-24(36)21(32)18-19-9-6-5-7-10-19;3*3-2(4,5)1(6)7/h5-7,9-10,20-23H,3-4,8,11-18,32H2,1-2H3,(H,33,36)(H,34,37);3*(H,6,7)/t21-,22-,23?;;;/m1.../s1.

What are the key properties of methyl 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-6,6,6-trifluorohexanoyl]amino]hexanoyl]piperidine-4-carboxylate;tris(2,2,2-trifluoroacetic acid)?

methyl 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-6,6,6-trifluorohexanoyl]amino]hexanoyl]piperidine-4-carboxylate;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 912.72 g/mol, XLogP of 4.76, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-6,6,6-trifluorohexanoyl]amino]hexanoyl]piperidine-4-carboxylate;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175739213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).