(2S)-1-[(2S)-2-[[2-[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C31H38F3N5O7 — CID 46944886

About (2S)-1-[(2S)-2-[[2-[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-1-[(2S)-2-[[2-[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 46944886) has the molecular formula C31H38F3N5O7 and a molecular weight of 649.67 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[2-[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[2-[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 46944886
• Molecular Formula: C31H38F3N5O7
• Molecular Weight: 649.67 g/mol
• Exact Mass: 649.27
• IUPAC Name: (2S)-1-[(2S)-2-[[2-[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H37N5O5.C2HF3O2/c30-23(16-20-10-12-22(35)13-11-20)28(38)33-14-4-8-21(33)18-26(36)32-24(17-19-6-2-1-3-7-19)29(39)34-15-5-9-25(34)27(31)37;3-2(4,5)1(6)7/h1-3,6-7,10-13,21,23-25,35H,4-5,8-9,14-18,30H2,(H2,31,37)(H,32,36);(H,6,7)/t21-,23-,24-,25-;/m0./s1
• InChIKey: SPVWIVKPTQBZNN-DTHPUEENSA-N
• XLogP: 1.48
• TPSA: 196.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.67
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[2-[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-1-[(2S)-2-[[2-[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 46944886) is (2S)-1-[(2S)-2-[[2-[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-[[2-[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-1-[(2S)-2-[[2-[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-1-[(2S)-2-[[2-[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is SPVWIVKPTQBZNN-DTHPUEENSA-N. The full InChI is InChI=1S/C29H37N5O5.C2HF3O2/c30-23(16-20-10-12-22(35)13-11-20)28(38)33-14-4-8-21(33)18-26(36)32-24(17-19-6-2-1-3-7-19)29(39)34-15-5-9-25(34)27(31)37;3-2(4,5)1(6)7/h1-3,6-7,10-13,21,23-25,35H,4-5,8-9,14-18,30H2,(H2,31,37)(H,32,36);(H,6,7)/t21-,23-,24-,25-;/m0./s1.

What are the key properties of (2S)-1-[(2S)-2-[[2-[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

(2S)-1-[(2S)-2-[[2-[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 649.67 g/mol, XLogP of 1.48, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[2-[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46944886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).