2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid)

C26H40F6N6O11 — CID 175958805

About 2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid)

2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175958805) has the molecular formula C26H40F6N6O11 and a molecular weight of 726.62 g/mol. Its IUPAC name is 2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 175958805
• Molecular Formula: C26H40F6N6O11
• Molecular Weight: 726.62 g/mol
• Exact Mass: 726.27
• IUPAC Name: 2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)[C@H](N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H38N6O7.2C2HF3O2/c1-11(2)17(23)20(33)24-9-15(29)27-18(12(3)4)21(34)26-13(5)22(35)28-8-6-7-14(28)19(32)25-10-16(30)31;2*3-2(4,5)1(6)7/h11-14,17-18H,6-10,23H2,1-5H3,(H,24,33)(H,25,32)(H,26,34)(H,27,29)(H,30,31);2*(H,6,7)/t13-,14-,17-,18-;;/m0../s1
• InChIKey: NJWHGGHWBKVGIT-UHUBGAAPSA-N
• XLogP: -0.81
• TPSA: 274.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.62
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid) (CID 175958805) is 2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid) is CC(C)[C@H](N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NJWHGGHWBKVGIT-UHUBGAAPSA-N. The full InChI is InChI=1S/C22H38N6O7.2C2HF3O2/c1-11(2)17(23)20(33)24-9-15(29)27-18(12(3)4)21(34)26-13(5)22(35)28-8-6-7-14(28)19(32)25-10-16(30)31;2*3-2(4,5)1(6)7/h11-14,17-18H,6-10,23H2,1-5H3,(H,24,33)(H,25,32)(H,26,34)(H,27,29)(H,30,31);2*(H,6,7)/t13-,14-,17-,18-;;/m0../s1.

What are the key properties of 2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid)?

2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 726.62 g/mol, XLogP of -0.81, 12 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175958805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).