(2S)-1-[(2S)-2-[[(2S,8S)-2,6-diamino-11-(diaminomethylideneamino)-8-nitramido-7-oxoundecanoyl]-nitroamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C25H44F3N13O11 — CID 86737958

About (2S)-1-[(2S)-2-[[(2S,8S)-2,6-diamino-11-(diaminomethylideneamino)-8-nitramido-7-oxoundecanoyl]-nitroamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

(2S)-1-[(2S)-2-[[(2S,8S)-2,6-diamino-11-(diaminomethylideneamino)-8-nitramido-7-oxoundecanoyl]-nitroamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 86737958) has the molecular formula C25H44F3N13O11 and a molecular weight of 759.70 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S,8S)-2,6-diamino-11-(diaminomethylideneamino)-8-nitramido-7-oxoundecanoyl]-nitroamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S,8S)-2,6-diamino-11-(diaminomethylideneamino)-8-nitramido-7-oxoundecanoyl]-nitroamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 86737958
• Molecular Formula: C25H44F3N13O11
• Molecular Weight: 759.70 g/mol
• Exact Mass: 759.32
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S,8S)-2,6-diamino-11-(diaminomethylideneamino)-8-nitramido-7-oxoundecanoyl]-nitroamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: NC(N)=NCCC[C@H](N[N+](=O)[O-])C(=O)C(N)CCC[C@H](N)C(=O)N([C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)O)[N+](=O)[O-].O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H43N13O9.C2HF3O2/c24-13(18(37)15(32-35(42)43)7-2-10-30-22(26)27)5-1-6-14(25)19(38)34(36(44)45)16(8-3-11-31-23(28)29)20(39)33-12-4-9-17(33)21(40)41;3-2(4,5)1(6)7/h13-17,32H,1-12,24-25H2,(H,40,41)(H4,26,27,30)(H4,28,29,31);(H,6,7)/t13?,14-,15-,16-,17-;/m0./s1
• InChIKey: HYMORWRTBVPRFT-HDSJWUGFSA-N
• XLogP: -3.26
• TPSA: 411.44 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.70
LogP ≤ 5	-3.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S,8S)-2,6-diamino-11-(diaminomethylideneamino)-8-nitramido-7-oxoundecanoyl]-nitroamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S,8S)-2,6-diamino-11-(diaminomethylideneamino)-8-nitramido-7-oxoundecanoyl]-nitroamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 86737958) is (2S)-1-[(2S)-2-[[(2S,8S)-2,6-diamino-11-(diaminomethylideneamino)-8-nitramido-7-oxoundecanoyl]-nitroamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S,8S)-2,6-diamino-11-(diaminomethylideneamino)-8-nitramido-7-oxoundecanoyl]-nitroamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S,8S)-2,6-diamino-11-(diaminomethylideneamino)-8-nitramido-7-oxoundecanoyl]-nitroamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is NC(N)=NCCC[C@H](N[N+](=O)[O-])C(=O)C(N)CCC[C@H](N)C(=O)N([C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)O)[N+](=O)[O-].O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S,8S)-2,6-diamino-11-(diaminomethylideneamino)-8-nitramido-7-oxoundecanoyl]-nitroamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is HYMORWRTBVPRFT-HDSJWUGFSA-N. The full InChI is InChI=1S/C23H43N13O9.C2HF3O2/c24-13(18(37)15(32-35(42)43)7-2-10-30-22(26)27)5-1-6-14(25)19(38)34(36(44)45)16(8-3-11-31-23(28)29)20(39)33-12-4-9-17(33)21(40)41;3-2(4,5)1(6)7/h13-17,32H,1-12,24-25H2,(H,40,41)(H4,26,27,30)(H4,28,29,31);(H,6,7)/t13?,14-,15-,16-,17-;/m0./s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S,8S)-2,6-diamino-11-(diaminomethylideneamino)-8-nitramido-7-oxoundecanoyl]-nitroamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

(2S)-1-[(2S)-2-[[(2S,8S)-2,6-diamino-11-(diaminomethylideneamino)-8-nitramido-7-oxoundecanoyl]-nitroamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 759.70 g/mol, XLogP of -3.26, 21 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S,8S)-2,6-diamino-11-(diaminomethylideneamino)-8-nitramido-7-oxoundecanoyl]-nitroamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86737958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).