N-[(2S)-6-amino-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-hexadecyloctadecanamide

C56H110N6O5 — CID 58811054

About N-[(2S)-6-amino-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-hexadecyloctadecanamide

N-[(2S)-6-amino-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-hexadecyloctadecanamide (PubChem CID 58811054) has the molecular formula C56H110N6O5 and a molecular weight of 947.53 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-hexadecyloctadecanamide.

Molecular Properties

• Compound Name: N-[(2S)-6-amino-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-hexadecyloctadecanamide
• PubChem CID: 58811054
• Molecular Formula: C56H110N6O5
• Molecular Weight: 947.53 g/mol
• Exact Mass: 946.85
• IUPAC Name: N-[(2S)-6-amino-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-hexadecyloctadecanamide
• SMILES: CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NC
• InChI: InChI=1S/C56H110N6O5/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-48(40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)53(64)60-49(41-37-38-42-57)55(66)62-51(44-46(5)6)56(67)59-47(7)52(63)61-50(43-45(3)4)54(65)58-8/h45-51H,9-44,57H2,1-8H3,(H,58,65)(H,59,67)(H,60,64)(H,61,63)(H,62,66)/t47-,49-,50-,51-/m0/s1
• InChIKey: AKBFQPMKFGTLSN-NAQHGFJSSA-N
• XLogP: 12.27
• TPSA: 171.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.53
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-amino-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-hexadecyloctadecanamide?

The IUPAC name of N-[(2S)-6-amino-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-hexadecyloctadecanamide (CID 58811054) is N-[(2S)-6-amino-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-hexadecyloctadecanamide.

What is the SMILES notation for N-[(2S)-6-amino-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-hexadecyloctadecanamide?

The canonical SMILES for N-[(2S)-6-amino-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-hexadecyloctadecanamide is CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NC.

What is the InChIKey of N-[(2S)-6-amino-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-hexadecyloctadecanamide?

The InChIKey is AKBFQPMKFGTLSN-NAQHGFJSSA-N. The full InChI is InChI=1S/C56H110N6O5/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-48(40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2)53(64)60-49(41-37-38-42-57)55(66)62-51(44-46(5)6)56(67)59-47(7)52(63)61-50(43-45(3)4)54(65)58-8/h45-51H,9-44,57H2,1-8H3,(H,58,65)(H,59,67)(H,60,64)(H,61,63)(H,62,66)/t47-,49-,50-,51-/m0/s1.

What are the key properties of N-[(2S)-6-amino-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-hexadecyloctadecanamide?

N-[(2S)-6-amino-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-hexadecyloctadecanamide has a molecular weight of 947.53 g/mol, XLogP of 12.27, 47 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-6-amino-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-2-hexadecyloctadecanamide is sourced from PubChem (CID 58811054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).