N-[(2S)-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]hexadecanamide

C53H105N13O6 — CID 59050919

About N-[(2S)-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]hexadecanamide

N-[(2S)-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]hexadecanamide (PubChem CID 59050919) has the molecular formula C53H105N13O6 and a molecular weight of 1020.51 g/mol. Its IUPAC name is N-[(2S)-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]hexadecanamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]hexadecanamide
• PubChem CID: 59050919
• Molecular Formula: C53H105N13O6
• Molecular Weight: 1020.51 g/mol
• Exact Mass: 1019.83
• IUPAC Name: N-[(2S)-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)NC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C53H105N13O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-36-46(67)62-41-45(63-47(68)37-28-26-24-22-20-18-16-14-12-10-8-6-4-2)51(72)66-44(35-32-40-61-53(58)59)50(71)65-43(34-31-39-60-52(56)57)49(70)64-42(48(55)69)33-29-30-38-54/h42-45H,3-41,54H2,1-2H3,(H2,55,69)(H,62,67)(H,63,68)(H,64,70)(H,65,71)(H,66,72)(H4,56,57,60)(H4,58,59,61)/t42-,43-,44-,45-/m0/s1
• InChIKey: QJGKXSVXXZUOIG-HRBFTXTFSA-N
• XLogP: 5.73
• TPSA: 343.41 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 9
• Rotatable Bonds: 50
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.51
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	9

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)-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]hexadecanamide?

The IUPAC name of N-[(2S)-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]hexadecanamide (CID 59050919) is N-[(2S)-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]hexadecanamide.

What is the SMILES notation for N-[(2S)-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]hexadecanamide?

The canonical SMILES for N-[(2S)-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)NC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of N-[(2S)-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]hexadecanamide?

The InChIKey is QJGKXSVXXZUOIG-HRBFTXTFSA-N. The full InChI is InChI=1S/C53H105N13O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-36-46(67)62-41-45(63-47(68)37-28-26-24-22-20-18-16-14-12-10-8-6-4-2)51(72)66-44(35-32-40-61-53(58)59)50(71)65-43(34-31-39-60-52(56)57)49(70)64-42(48(55)69)33-29-30-38-54/h42-45H,3-41,54H2,1-2H3,(H2,55,69)(H,62,67)(H,63,68)(H,64,70)(H,65,71)(H,66,72)(H4,56,57,60)(H4,58,59,61)/t42-,43-,44-,45-/m0/s1.

What are the key properties of N-[(2S)-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]hexadecanamide?

N-[(2S)-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]hexadecanamide has a molecular weight of 1020.51 g/mol, XLogP of 5.73, 50 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-(hexadecanoylamino)-3-oxopropyl]hexadecanamide is sourced from PubChem (CID 59050919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).