N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[3-(icosanoylamino)propyl]butanediamide

C56H110N8O5 — CID 56851527

About N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[3-(icosanoylamino)propyl]butanediamide

N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[3-(icosanoylamino)propyl]butanediamide (PubChem CID 56851527) has the molecular formula C56H110N8O5 and a molecular weight of 975.55 g/mol. Its IUPAC name is N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[3-(icosanoylamino)propyl]butanediamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[3-(icosanoylamino)propyl]butanediamide
• PubChem CID: 56851527
• Molecular Formula: C56H110N8O5
• Molecular Weight: 975.55 g/mol
• Exact Mass: 974.86
• IUPAC Name: N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[3-(icosanoylamino)propyl]butanediamide
• SMILES: CCCCCCCCCCCCCCCCCCCC(=O)NCCCN(CCCNC(=O)CCCCCCCCCCCCCCCCCCC)C(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C56H110N8O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-51(65)60-46-38-48-64(54(68)44-43-53(67)63-50(55(57)69)40-37-45-62-56(58)59)49-39-47-61-52(66)42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h50H,3-49H2,1-2H3,(H2,57,69)(H,60,65)(H,61,66)(H,63,67)(H4,58,59,62)/t50-/m0/s1
• InChIKey: HKZFFMWTBPNNQX-DPDRHGIRSA-N
• XLogP: 11.71
• TPSA: 215.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 53
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.55
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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[3-(icosanoylamino)propyl]butanediamide?

The IUPAC name of N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[3-(icosanoylamino)propyl]butanediamide (CID 56851527) is N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[3-(icosanoylamino)propyl]butanediamide.

What is the SMILES notation for N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[3-(icosanoylamino)propyl]butanediamide?

The canonical SMILES for N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[3-(icosanoylamino)propyl]butanediamide is CCCCCCCCCCCCCCCCCCCC(=O)NCCCN(CCCNC(=O)CCCCCCCCCCCCCCCCCCC)C(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(N)=O.

What is the InChIKey of N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[3-(icosanoylamino)propyl]butanediamide?

The InChIKey is HKZFFMWTBPNNQX-DPDRHGIRSA-N. The full InChI is InChI=1S/C56H110N8O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-51(65)60-46-38-48-64(54(68)44-43-53(67)63-50(55(57)69)40-37-45-62-56(58)59)49-39-47-61-52(66)42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h50H,3-49H2,1-2H3,(H2,57,69)(H,60,65)(H,61,66)(H,63,67)(H4,58,59,62)/t50-/m0/s1.

What are the key properties of N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[3-(icosanoylamino)propyl]butanediamide?

N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[3-(icosanoylamino)propyl]butanediamide has a molecular weight of 975.55 g/mol, XLogP of 11.71, 53 rotatable bonds, 6 hydrogen bond donors, and 6 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[3-(icosanoylamino)propyl]butanediamide is sourced from PubChem (CID 56851527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).