(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid

C27H37F3N4O8 — CID 175958806

About (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 175958806) has the molecular formula C27H37F3N4O8 and a molecular weight of 602.61 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 175958806
• Molecular Formula: C27H37F3N4O8
• Molecular Weight: 602.61 g/mol
• Exact Mass: 602.26
• IUPAC Name: (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H36N4O6.C2HF3O2/c1-15(2)13-20(25(34)35)28-22(31)19(14-16-7-9-17(30)10-8-16)27-23(32)21-6-4-12-29(21)24(33)18-5-3-11-26-18;3-2(4,5)1(6)7/h7-10,15,18-21,26,30H,3-6,11-14H2,1-2H3,(H,27,32)(H,28,31)(H,34,35);(H,6,7)/t18-,19-,20-,21-;/m0./s1
• InChIKey: XLZIFILSBOIJEO-NCEXEODOSA-N
• XLogP: 1.41
• TPSA: 185.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.61
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid (CID 175958806) is (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is XLZIFILSBOIJEO-NCEXEODOSA-N. The full InChI is InChI=1S/C25H36N4O6.C2HF3O2/c1-15(2)13-20(25(34)35)28-22(31)19(14-16-7-9-17(30)10-8-16)27-23(32)21-6-4-12-29(21)24(33)18-5-3-11-26-18;3-2(4,5)1(6)7/h7-10,15,18-21,26,30H,3-6,11-14H2,1-2H3,(H,27,32)(H,28,31)(H,34,35);(H,6,7)/t18-,19-,20-,21-;/m0./s1.

What are the key properties of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid?

(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 602.61 g/mol, XLogP of 1.41, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175958806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).