N-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]tetradecanamide

C23H46N6O3 — CID 11316991

About N-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]tetradecanamide

N-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]tetradecanamide (PubChem CID 11316991) has the molecular formula C23H46N6O3 and a molecular weight of 454.66 g/mol. Its IUPAC name is N-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]tetradecanamide.

Molecular Properties

• Compound Name: N-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]tetradecanamide
• PubChem CID: 11316991
• Molecular Formula: C23H46N6O3
• Molecular Weight: 454.66 g/mol
• Exact Mass: 454.36
• IUPAC Name: N-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]tetradecanamide
• SMILES: CCCCCCCCCCCCCC(=O)NCCC(=O)N[C@@H](CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C23H46N6O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-20(30)27-18-16-21(31)29-19(22(24)32)14-13-17-28-23(25)26/h19H,2-18H2,1H3,(H2,24,32)(H,27,30)(H,29,31)(H4,25,26,28)/t19-/m0/s1
• InChIKey: QULZSZOMZIRTQU-IBGZPJMESA-N
• XLogP: 2.22
• TPSA: 165.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.66
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

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-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]tetradecanamide?

The IUPAC name of N-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]tetradecanamide (CID 11316991) is N-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]tetradecanamide.

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

The canonical SMILES for N-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]tetradecanamide is CCCCCCCCCCCCCC(=O)NCCC(=O)N[C@@H](CCCN=C(N)N)C(N)=O.

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

The InChIKey is QULZSZOMZIRTQU-IBGZPJMESA-N. The full InChI is InChI=1S/C23H46N6O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-20(30)27-18-16-21(31)29-19(22(24)32)14-13-17-28-23(25)26/h19H,2-18H2,1H3,(H2,24,32)(H,27,30)(H,29,31)(H4,25,26,28)/t19-/m0/s1.

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

N-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]tetradecanamide has a molecular weight of 454.66 g/mol, XLogP of 2.22, 21 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]tetradecanamide is sourced from PubChem (CID 11316991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).