N-[4-[[(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]-4-oxobutyl]hexadecanamide

C38H76N14O5 — CID 11239812

About N-[4-[[(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]-4-oxobutyl]hexadecanamide

N-[4-[[(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]-4-oxobutyl]hexadecanamide (PubChem CID 11239812) has the molecular formula C38H76N14O5 and a molecular weight of 809.12 g/mol. Its IUPAC name is N-[4-[[(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]-4-oxobutyl]hexadecanamide.

Molecular Properties

• Compound Name: N-[4-[[(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]-4-oxobutyl]hexadecanamide
• PubChem CID: 11239812
• Molecular Formula: C38H76N14O5
• Molecular Weight: 809.12 g/mol
• Exact Mass: 808.61
• IUPAC Name: N-[4-[[(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]-4-oxobutyl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NCCCC(=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/C38H76N14O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-31(53)46-24-18-23-32(54)50-29(20-16-26-48-37(42)43)34(56)52-30(21-17-27-49-38(44)45)35(57)51-28(33(39)55)19-15-25-47-36(40)41/h28-30H,2-27H2,1H3,(H2,39,55)(H,46,53)(H,50,54)(H,51,57)(H,52,56)(H4,40,41,47)(H4,42,43,48)(H4,44,45,49)/t28-,29-,30-/m0/s1
• InChIKey: QFDJIALMBWJCKF-DTXPUJKBSA-N
• XLogP: 0.46
• TPSA: 352.69 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.12
LogP ≤ 5	0.46
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-[4-[[(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]-4-oxobutyl]hexadecanamide?

The IUPAC name of N-[4-[[(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]-4-oxobutyl]hexadecanamide (CID 11239812) is N-[4-[[(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]-4-oxobutyl]hexadecanamide.

What is the SMILES notation for N-[4-[[(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]-4-oxobutyl]hexadecanamide?

The canonical SMILES for N-[4-[[(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]-4-oxobutyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NCCCC(=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-[4-[[(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]-4-oxobutyl]hexadecanamide?

The InChIKey is QFDJIALMBWJCKF-DTXPUJKBSA-N. The full InChI is InChI=1S/C38H76N14O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-31(53)46-24-18-23-32(54)50-29(20-16-26-48-37(42)43)34(56)52-30(21-17-27-49-38(44)45)35(57)51-28(33(39)55)19-15-25-47-36(40)41/h28-30H,2-27H2,1H3,(H2,39,55)(H,46,53)(H,50,54)(H,51,57)(H,52,56)(H4,40,41,47)(H4,42,43,48)(H4,44,45,49)/t28-,29-,30-/m0/s1.

What are the key properties of N-[4-[[(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]-4-oxobutyl]hexadecanamide?

N-[4-[[(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]-4-oxobutyl]hexadecanamide has a molecular weight of 809.12 g/mol, XLogP of 0.46, 36 rotatable bonds, 11 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(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]-4-oxobutyl]hexadecanamide is sourced from PubChem (CID 11239812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).