N-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]hexadecanamide

C40H80N14O5 — CID 11239873

About N-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]hexadecanamide

N-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]hexadecanamide (PubChem CID 11239873) has the molecular formula C40H80N14O5 and a molecular weight of 837.17 g/mol. Its IUPAC name is N-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]hexadecanamide.

Molecular Properties

• Compound Name: N-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]hexadecanamide
• PubChem CID: 11239873
• Molecular Formula: C40H80N14O5
• Molecular Weight: 837.17 g/mol
• Exact Mass: 836.64
• IUPAC Name: N-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C40H80N14O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-24-33(55)48-26-17-14-16-25-34(56)52-31(22-19-28-50-39(44)45)36(58)54-32(23-20-29-51-40(46)47)37(59)53-30(35(41)57)21-18-27-49-38(42)43/h30-32H,2-29H2,1H3,(H2,41,57)(H,48,55)(H,52,56)(H,53,59)(H,54,58)(H4,42,43,49)(H4,44,45,50)(H4,46,47,51)/t30-,31-,32-/m0/s1
• InChIKey: AUOBRKZMIMELHW-CPCREDONSA-N
• XLogP: 1.24
• TPSA: 352.69 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.17
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	8

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-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]hexadecanamide?

The IUPAC name of N-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]hexadecanamide (CID 11239873) is N-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]hexadecanamide.

What is the SMILES notation for N-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]hexadecanamide?

The canonical SMILES for N-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.

What is the InChIKey of N-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]hexadecanamide?

The InChIKey is AUOBRKZMIMELHW-CPCREDONSA-N. The full InChI is InChI=1S/C40H80N14O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-24-33(55)48-26-17-14-16-25-34(56)52-31(22-19-28-50-39(44)45)36(58)54-32(23-20-29-51-40(46)47)37(59)53-30(35(41)57)21-18-27-49-38(42)43/h30-32H,2-29H2,1H3,(H2,41,57)(H,48,55)(H,52,56)(H,53,59)(H,54,58)(H4,42,43,49)(H4,44,45,50)(H4,46,47,51)/t30-,31-,32-/m0/s1.

What are the key properties of N-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]hexadecanamide?

N-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]hexadecanamide has a molecular weight of 837.17 g/mol, XLogP of 1.24, 38 rotatable bonds, 11 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]hexadecanamide is sourced from PubChem (CID 11239873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).