N-[3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(decanoylamino)-3-oxopropyl]decanamide

C41H81N9O6 — CID 155518067

About N-[3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(decanoylamino)-3-oxopropyl]decanamide

N-[3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(decanoylamino)-3-oxopropyl]decanamide (PubChem CID 155518067) has the molecular formula C41H81N9O6 and a molecular weight of 796.16 g/mol. Its IUPAC name is N-[3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(decanoylamino)-3-oxopropyl]decanamide.

Molecular Properties

• Compound Name: N-[3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(decanoylamino)-3-oxopropyl]decanamide
• PubChem CID: 155518067
• Molecular Formula: C41H81N9O6
• Molecular Weight: 796.16 g/mol
• Exact Mass: 795.63
• IUPAC Name: N-[3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(decanoylamino)-3-oxopropyl]decanamide
• SMILES: CCCCCCCCCC(=O)NCC(NC(=O)CCCCCCCCC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C41H81N9O6/c1-3-5-7-9-11-13-15-26-36(51)46-31-35(47-37(52)27-16-14-12-10-8-6-4-2)41(56)50-34(25-19-22-30-44)40(55)49-33(24-18-21-29-43)39(54)48-32(38(45)53)23-17-20-28-42/h32-35H,3-31,42-44H2,1-2H3,(H2,45,53)(H,46,51)(H,47,52)(H,48,54)(H,49,55)(H,50,56)/t32-,33-,34-,35?/m0/s1
• InChIKey: RASZYTIBQPYNCI-QPMRDEQLSA-N
• XLogP: 3.20
• TPSA: 266.65 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.16
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(decanoylamino)-3-oxopropyl]decanamide?

The IUPAC name of N-[3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(decanoylamino)-3-oxopropyl]decanamide (CID 155518067) is N-[3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(decanoylamino)-3-oxopropyl]decanamide.

What is the SMILES notation for N-[3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(decanoylamino)-3-oxopropyl]decanamide?

The canonical SMILES for N-[3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(decanoylamino)-3-oxopropyl]decanamide is CCCCCCCCCC(=O)NCC(NC(=O)CCCCCCCCC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of N-[3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(decanoylamino)-3-oxopropyl]decanamide?

The InChIKey is RASZYTIBQPYNCI-QPMRDEQLSA-N. The full InChI is InChI=1S/C41H81N9O6/c1-3-5-7-9-11-13-15-26-36(51)46-31-35(47-37(52)27-16-14-12-10-8-6-4-2)41(56)50-34(25-19-22-30-44)40(55)49-33(24-18-21-29-43)39(54)48-32(38(45)53)23-17-20-28-42/h32-35H,3-31,42-44H2,1-2H3,(H2,45,53)(H,46,51)(H,47,52)(H,48,54)(H,49,55)(H,50,56)/t32-,33-,34-,35?/m0/s1.

What are the key properties of N-[3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(decanoylamino)-3-oxopropyl]decanamide?

N-[3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(decanoylamino)-3-oxopropyl]decanamide has a molecular weight of 796.16 g/mol, XLogP of 3.20, 38 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(decanoylamino)-3-oxopropyl]decanamide is sourced from PubChem (CID 155518067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).