N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[2-(hexadecanoylamino)ethyl]butanediamide;2,2,2-trifluoroacetic acid

C48H91F3N8O7 — CID 56849484

About N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[2-(hexadecanoylamino)ethyl]butanediamide;2,2,2-trifluoroacetic acid

N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[2-(hexadecanoylamino)ethyl]butanediamide;2,2,2-trifluoroacetic acid (PubChem CID 56849484) has the molecular formula C48H91F3N8O7 and a molecular weight of 949.30 g/mol. Its IUPAC name is N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[2-(hexadecanoylamino)ethyl]butanediamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[2-(hexadecanoylamino)ethyl]butanediamide;2,2,2-trifluoroacetic acid
• PubChem CID: 56849484
• Molecular Formula: C48H91F3N8O7
• Molecular Weight: 949.30 g/mol
• Exact Mass: 948.70
• IUPAC Name: N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[2-(hexadecanoylamino)ethyl]butanediamide;2,2,2-trifluoroacetic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)NCCN(CCNC(=O)CCCCCCCCCCCCCCC)C(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(N)=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C46H90N8O5.C2HF3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-41(55)50-36-38-54(44(58)34-33-43(57)53-40(45(47)59)30-29-35-52-46(48)49)39-37-51-42(56)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2;3-2(4,5)1(6)7/h40H,3-39H2,1-2H3,(H2,47,59)(H,50,55)(H,51,56)(H,53,57)(H4,48,49,52);(H,6,7)/t40-;/m0./s1
• InChIKey: ZPBKNMMLXQSPNY-LMDYQTDMSA-N
• XLogP: 8.45
• TPSA: 252.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 43
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.30
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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 N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[2-(hexadecanoylamino)ethyl]butanediamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[2-(hexadecanoylamino)ethyl]butanediamide;2,2,2-trifluoroacetic acid (CID 56849484) is N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[2-(hexadecanoylamino)ethyl]butanediamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[2-(hexadecanoylamino)ethyl]butanediamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[2-(hexadecanoylamino)ethyl]butanediamide;2,2,2-trifluoroacetic acid is CCCCCCCCCCCCCCCC(=O)NCCN(CCNC(=O)CCCCCCCCCCCCCCC)C(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(N)=O.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[2-(hexadecanoylamino)ethyl]butanediamide;2,2,2-trifluoroacetic acid?

The InChIKey is ZPBKNMMLXQSPNY-LMDYQTDMSA-N. The full InChI is InChI=1S/C46H90N8O5.C2HF3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-41(55)50-36-38-54(44(58)34-33-43(57)53-40(45(47)59)30-29-35-52-46(48)49)39-37-51-42(56)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2;3-2(4,5)1(6)7/h40H,3-39H2,1-2H3,(H2,47,59)(H,50,55)(H,51,56)(H,53,57)(H4,48,49,52);(H,6,7)/t40-;/m0./s1.

What are the key properties of N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[2-(hexadecanoylamino)ethyl]butanediamide;2,2,2-trifluoroacetic acid?

N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[2-(hexadecanoylamino)ethyl]butanediamide;2,2,2-trifluoroacetic acid has a molecular weight of 949.30 g/mol, XLogP of 8.45, 43 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[2-(hexadecanoylamino)ethyl]butanediamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56849484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).