ethyl (2S)-5-(diaminomethylideneamino)-2-(tetradecanoylamino)pentanoate;(2S)-5-oxopyrrolidine-2-carboxylic acid

C27H51N5O6 — CID 20841626

About ethyl (2S)-5-(diaminomethylideneamino)-2-(tetradecanoylamino)pentanoate;(2S)-5-oxopyrrolidine-2-carboxylic acid

ethyl (2S)-5-(diaminomethylideneamino)-2-(tetradecanoylamino)pentanoate;(2S)-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 20841626) has the molecular formula C27H51N5O6 and a molecular weight of 541.73 g/mol. Its IUPAC name is ethyl (2S)-5-(diaminomethylideneamino)-2-(tetradecanoylamino)pentanoate;(2S)-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: ethyl (2S)-5-(diaminomethylideneamino)-2-(tetradecanoylamino)pentanoate;(2S)-5-oxopyrrolidine-2-carboxylic acid
• PubChem CID: 20841626
• Molecular Formula: C27H51N5O6
• Molecular Weight: 541.73 g/mol
• Exact Mass: 541.38
• IUPAC Name: ethyl (2S)-5-(diaminomethylideneamino)-2-(tetradecanoylamino)pentanoate;(2S)-5-oxopyrrolidine-2-carboxylic acid
• SMILES: CCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)OCC.O=C1CC[C@@H](C(=O)O)N1
• InChI: InChI=1S/C22H44N4O3.C5H7NO3/c1-3-5-6-7-8-9-10-11-12-13-14-17-20(27)26-19(21(28)29-4-2)16-15-18-25-22(23)24;7-4-2-1-3(6-4)5(8)9/h19H,3-18H2,1-2H3,(H,26,27)(H4,23,24,25);3H,1-2H2,(H,6,7)(H,8,9)/t19-;3-/m00/s1
• InChIKey: PZYZNWYVBGZODW-QFHLMETQSA-N
• XLogP: 3.14
• TPSA: 186.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.73
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	5
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 ethyl (2S)-5-(diaminomethylideneamino)-2-(tetradecanoylamino)pentanoate;(2S)-5-oxopyrrolidine-2-carboxylic acid?

The IUPAC name of ethyl (2S)-5-(diaminomethylideneamino)-2-(tetradecanoylamino)pentanoate;(2S)-5-oxopyrrolidine-2-carboxylic acid (CID 20841626) is ethyl (2S)-5-(diaminomethylideneamino)-2-(tetradecanoylamino)pentanoate;(2S)-5-oxopyrrolidine-2-carboxylic acid.

What is the SMILES notation for ethyl (2S)-5-(diaminomethylideneamino)-2-(tetradecanoylamino)pentanoate;(2S)-5-oxopyrrolidine-2-carboxylic acid?

The canonical SMILES for ethyl (2S)-5-(diaminomethylideneamino)-2-(tetradecanoylamino)pentanoate;(2S)-5-oxopyrrolidine-2-carboxylic acid is CCCCCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)OCC.O=C1CC[C@@H](C(=O)O)N1.

What is the InChIKey of ethyl (2S)-5-(diaminomethylideneamino)-2-(tetradecanoylamino)pentanoate;(2S)-5-oxopyrrolidine-2-carboxylic acid?

The InChIKey is PZYZNWYVBGZODW-QFHLMETQSA-N. The full InChI is InChI=1S/C22H44N4O3.C5H7NO3/c1-3-5-6-7-8-9-10-11-12-13-14-17-20(27)26-19(21(28)29-4-2)16-15-18-25-22(23)24;7-4-2-1-3(6-4)5(8)9/h19H,3-18H2,1-2H3,(H,26,27)(H4,23,24,25);3H,1-2H2,(H,6,7)(H,8,9)/t19-;3-/m00/s1.

What are the key properties of ethyl (2S)-5-(diaminomethylideneamino)-2-(tetradecanoylamino)pentanoate;(2S)-5-oxopyrrolidine-2-carboxylic acid?

ethyl (2S)-5-(diaminomethylideneamino)-2-(tetradecanoylamino)pentanoate;(2S)-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 541.73 g/mol, XLogP of 3.14, 20 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-5-(diaminomethylideneamino)-2-(tetradecanoylamino)pentanoate;(2S)-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 20841626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).