(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C35H45F3N4O10 — CID 159792563

About (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 159792563) has the molecular formula C35H45F3N4O10 and a molecular weight of 738.76 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 159792563
• Molecular Formula: C35H45F3N4O10
• Molecular Weight: 738.76 g/mol
• Exact Mass: 738.31
• IUPAC Name: (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CC[C@](C)(NC(=O)[C@@H](N)CCCCOC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)N1CCC[C@@H]1C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H44N4O8.C2HF3O2/c1-4-33(2,36-28(38)25(34)13-8-9-20-45-31(42)23-11-6-5-7-12-23)32(43)35-26(21-22-15-17-24(44-3)18-16-22)29(39)37-19-10-14-27(37)30(40)41;3-2(4,5)1(6)7/h5-7,11-12,15-18,25-27H,4,8-10,13-14,19-21,34H2,1-3H3,(H,35,43)(H,36,38)(H,40,41);(H,6,7)/t25-,26-,27+,33-;/m0./s1
• InChIKey: BJHSPAIODJPMNU-ZVJWUADDSA-N
• XLogP: 3.07
• TPSA: 214.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	738.76
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 159792563) is (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is CC[C@](C)(NC(=O)[C@@H](N)CCCCOC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)N1CCC[C@@H]1C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is BJHSPAIODJPMNU-ZVJWUADDSA-N. The full InChI is InChI=1S/C33H44N4O8.C2HF3O2/c1-4-33(2,36-28(38)25(34)13-8-9-20-45-31(42)23-11-6-5-7-12-23)32(43)35-26(21-22-15-17-24(44-3)18-16-22)29(39)37-19-10-14-27(37)30(40)41;3-2(4,5)1(6)7/h5-7,11-12,15-18,25-27H,4,8-10,13-14,19-21,34H2,1-3H3,(H,35,43)(H,36,38)(H,40,41);(H,6,7)/t25-,26-,27+,33-;/m0./s1.

What are the key properties of (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 738.76 g/mol, XLogP of 3.07, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159792563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).