(2S)-5-(diaminomethylideneamino)-2-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]amino]pentanoic acid

C39H76N4O6 — CID 24860941

About (2S)-5-(diaminomethylideneamino)-2-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]amino]pentanoic acid (PubChem CID 24860941) has the molecular formula C39H76N4O6 and a molecular weight of 697.06 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]amino]pentanoic acid
• PubChem CID: 24860941
• Molecular Formula: C39H76N4O6
• Molecular Weight: 697.06 g/mol
• Exact Mass: 696.58
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]amino]pentanoic acid
• SMILES: CCCCCCCCCCCCCCOC(=O)CCC(N[C@@H](CCCN=C(N)N)C(=O)O)C(=O)OCCCCCCCCCCCCCC
• InChI: InChI=1S/C39H76N4O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-32-48-36(44)30-29-35(43-34(37(45)46)28-27-31-42-39(40)41)38(47)49-33-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,43H,3-33H2,1-2H3,(H,45,46)(H4,40,41,42)/t34-,35?/m0/s1
• InChIKey: MZQWEGRUMBMEJL-SFCXHYMASA-N
• XLogP: 8.72
• TPSA: 166.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.06
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	4
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 (2S)-5-(diaminomethylideneamino)-2-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]amino]pentanoic acid?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]amino]pentanoic acid (CID 24860941) is (2S)-5-(diaminomethylideneamino)-2-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]amino]pentanoic acid is CCCCCCCCCCCCCCOC(=O)CCC(N[C@@H](CCCN=C(N)N)C(=O)O)C(=O)OCCCCCCCCCCCCCC.

What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]amino]pentanoic acid?

The InChIKey is MZQWEGRUMBMEJL-SFCXHYMASA-N. The full InChI is InChI=1S/C39H76N4O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-32-48-36(44)30-29-35(43-34(37(45)46)28-27-31-42-39(40)41)38(47)49-33-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,43H,3-33H2,1-2H3,(H,45,46)(H4,40,41,42)/t34-,35?/m0/s1.

What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]amino]pentanoic acid?

(2S)-5-(diaminomethylideneamino)-2-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]amino]pentanoic acid has a molecular weight of 697.06 g/mol, XLogP of 8.72, 37 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-2-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]amino]pentanoic acid is sourced from PubChem (CID 24860941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).