(Z)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]but-2-enediamide;2,2,2-trifluoroacetic acid

C54H97F3N8O7 — CID 56850205

About (Z)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]but-2-enediamide;2,2,2-trifluoroacetic acid

(Z)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]but-2-enediamide;2,2,2-trifluoroacetic acid (PubChem CID 56850205) has the molecular formula C54H97F3N8O7 and a molecular weight of 1027.41 g/mol. Its IUPAC name is (Z)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]but-2-enediamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (Z)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]but-2-enediamide;2,2,2-trifluoroacetic acid
• PubChem CID: 56850205
• Molecular Formula: C54H97F3N8O7
• Molecular Weight: 1027.41 g/mol
• Exact Mass: 1026.74
• IUPAC Name: (Z)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]but-2-enediamide;2,2,2-trifluoroacetic acid
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)NCCCN(CCCNC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)/C=C\C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C52H96N8O5.C2HF3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-47(61)56-42-34-44-60(50(64)40-39-49(63)59-46(51(53)65)36-33-41-58-52(54)55)45-35-43-57-48(62)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;3-2(4,5)1(6)7/h17-20,39-40,46H,3-16,21-38,41-45H2,1-2H3,(H2,53,65)(H,56,61)(H,57,62)(H,59,63)(H4,54,55,58);(H,6,7)/b19-17-,20-18-,40-39-;/t46-;/m0./s1
• InChIKey: GXHFXNDGBKLEEE-RSOYFWLHSA-N
• XLogP: 10.12
• TPSA: 252.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 46
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.41
LogP ≤ 5	10.12
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]but-2-enediamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (Z)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]but-2-enediamide;2,2,2-trifluoroacetic acid (CID 56850205) is (Z)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]but-2-enediamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (Z)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]but-2-enediamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (Z)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]but-2-enediamide;2,2,2-trifluoroacetic acid is CCCCCCCC/C=C\CCCCCCCC(=O)NCCCN(CCCNC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)/C=C\C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.O=C(O)C(F)(F)F.

What is the InChIKey of (Z)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]but-2-enediamide;2,2,2-trifluoroacetic acid?

The InChIKey is GXHFXNDGBKLEEE-RSOYFWLHSA-N. The full InChI is InChI=1S/C52H96N8O5.C2HF3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-47(61)56-42-34-44-60(50(64)40-39-49(63)59-46(51(53)65)36-33-41-58-52(54)55)45-35-43-57-48(62)38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;3-2(4,5)1(6)7/h17-20,39-40,46H,3-16,21-38,41-45H2,1-2H3,(H2,53,65)(H,56,61)(H,57,62)(H,59,63)(H4,54,55,58);(H,6,7)/b19-17-,20-18-,40-39-;/t46-;/m0./s1.

What are the key properties of (Z)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]but-2-enediamide;2,2,2-trifluoroacetic acid?

(Z)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]but-2-enediamide;2,2,2-trifluoroacetic acid has a molecular weight of 1027.41 g/mol, XLogP of 10.12, 46 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[3-[[(Z)-octadec-9-enoyl]amino]propyl]but-2-enediamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56850205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).