(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C22H35F3N8O11 — CID 138376202

About (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 138376202) has the molecular formula C22H35F3N8O11 and a molecular weight of 644.56 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 138376202
• Molecular Formula: C22H35F3N8O11
• Molecular Weight: 644.56 g/mol
• Exact Mass: 644.24
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H34N8O9.C2HF3O2/c21-10(3-1-5-24-20(22)23)16(33)25-8-14(30)26-11(7-15(31)32)17(34)27-12(9-29)18(35)28-6-2-4-13(28)19(36)37;3-2(4,5)1(6)7/h10-13,29H,1-9,21H2,(H,25,33)(H,26,30)(H,27,34)(H,31,32)(H,36,37)(H4,22,23,24);(H,6,7)/t10-,11-,12-,13-;/m0./s1
• InChIKey: LUVMYZNOPURJEK-KRBYAKJKSA-N
• XLogP: -4.37
• TPSA: 330.16 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.56
LogP ≤ 5	-4.37
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 138376202) is (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is LUVMYZNOPURJEK-KRBYAKJKSA-N. The full InChI is InChI=1S/C20H34N8O9.C2HF3O2/c21-10(3-1-5-24-20(22)23)16(33)25-8-14(30)26-11(7-15(31)32)17(34)27-12(9-29)18(35)28-6-2-4-13(28)19(36)37;3-2(4,5)1(6)7/h10-13,29H,1-9,21H2,(H,25,33)(H,26,30)(H,27,34)(H,31,32)(H,36,37)(H4,22,23,24);(H,6,7)/t10-,11-,12-,13-;/m0./s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 644.56 g/mol, XLogP of -4.37, 15 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138376202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).