N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide

C25H50N6O4 — CID 143986854

About N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide

N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide (PubChem CID 143986854) has the molecular formula C25H50N6O4 and a molecular weight of 498.71 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide
• PubChem CID: 143986854
• Molecular Formula: C25H50N6O4
• Molecular Weight: 498.71 g/mol
• Exact Mass: 498.39
• IUPAC Name: N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C25H50N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22(33)30-21(19-32)24(35)31-20(23(26)34)16-15-18-29-25(27)28/h20-21,32H,2-19H2,1H3,(H2,26,34)(H,30,33)(H,31,35)(H4,27,28,29)/t20-,21-/m0/s1
• InChIKey: RUXADRYBYITHDM-SFTDATJTSA-N
• XLogP: 1.97
• TPSA: 185.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 23
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.71
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

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-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide (CID 143986854) is N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide?

The InChIKey is RUXADRYBYITHDM-SFTDATJTSA-N. The full InChI is InChI=1S/C25H50N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22(33)30-21(19-32)24(35)31-20(23(26)34)16-15-18-29-25(27)28/h20-21,32H,2-19H2,1H3,(H2,26,34)(H,30,33)(H,31,35)(H4,27,28,29)/t20-,21-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide?

N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide has a molecular weight of 498.71 g/mol, XLogP of 1.97, 23 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]hexadecanamide is sourced from PubChem (CID 143986854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).