20-[[6-[2-[2-[2-[2-[2-[2-[[(5S)-7-amino-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2,6-dioxohexan-3-yl]amino]-20-oxoicosanoic acid

C46H86N6O12 — CID 159402929

About 20-[[6-[2-[2-[2-[2-[2-[2-[[(5S)-7-amino-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2,6-dioxohexan-3-yl]amino]-20-oxoicosanoic acid

20-[[6-[2-[2-[2-[2-[2-[2-[[(5S)-7-amino-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2,6-dioxohexan-3-yl]amino]-20-oxoicosanoic acid (PubChem CID 159402929) has the molecular formula C46H86N6O12 and a molecular weight of 915.22 g/mol. Its IUPAC name is 20-[[6-[2-[2-[2-[2-[2-[2-[[(5S)-7-amino-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2,6-dioxohexan-3-yl]amino]-20-oxoicosanoic acid.

Molecular Properties

• Compound Name: 20-[[6-[2-[2-[2-[2-[2-[2-[[(5S)-7-amino-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2,6-dioxohexan-3-yl]amino]-20-oxoicosanoic acid
• PubChem CID: 159402929
• Molecular Formula: C46H86N6O12
• Molecular Weight: 915.22 g/mol
• Exact Mass: 914.63
• IUPAC Name: 20-[[6-[2-[2-[2-[2-[2-[2-[[(5S)-7-amino-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2,6-dioxohexan-3-yl]amino]-20-oxoicosanoic acid
• SMILES: CN[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(C)=O)C(=O)CN
• InChI: InChI=1S/C46H86N6O12/c1-38(53)39(52-43(56)22-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-23-46(59)60)24-25-42(55)50-27-29-61-31-34-64-37-45(58)51-28-30-62-32-33-63-36-44(57)49-26-20-19-21-40(48-2)41(54)35-47/h39-40,48H,3-37,47H2,1-2H3,(H,49,57)(H,50,55)(H,51,58)(H,52,56)(H,59,60)/t39?,40-/m0/s1
• InChIKey: LNOSOTLQGKJWAB-YFCYKHDGSA-N
• XLogP: 3.65
• TPSA: 262.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 48
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.22
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-[[6-[2-[2-[2-[2-[2-[2-[[(5S)-7-amino-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2,6-dioxohexan-3-yl]amino]-20-oxoicosanoic acid?

The IUPAC name of 20-[[6-[2-[2-[2-[2-[2-[2-[[(5S)-7-amino-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2,6-dioxohexan-3-yl]amino]-20-oxoicosanoic acid (CID 159402929) is 20-[[6-[2-[2-[2-[2-[2-[2-[[(5S)-7-amino-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2,6-dioxohexan-3-yl]amino]-20-oxoicosanoic acid.

What is the SMILES notation for 20-[[6-[2-[2-[2-[2-[2-[2-[[(5S)-7-amino-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2,6-dioxohexan-3-yl]amino]-20-oxoicosanoic acid?

The canonical SMILES for 20-[[6-[2-[2-[2-[2-[2-[2-[[(5S)-7-amino-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2,6-dioxohexan-3-yl]amino]-20-oxoicosanoic acid is CN[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(C)=O)C(=O)CN.

What is the InChIKey of 20-[[6-[2-[2-[2-[2-[2-[2-[[(5S)-7-amino-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2,6-dioxohexan-3-yl]amino]-20-oxoicosanoic acid?

The InChIKey is LNOSOTLQGKJWAB-YFCYKHDGSA-N. The full InChI is InChI=1S/C46H86N6O12/c1-38(53)39(52-43(56)22-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-23-46(59)60)24-25-42(55)50-27-29-61-31-34-64-37-45(58)51-28-30-62-32-33-63-36-44(57)49-26-20-19-21-40(48-2)41(54)35-47/h39-40,48H,3-37,47H2,1-2H3,(H,49,57)(H,50,55)(H,51,58)(H,52,56)(H,59,60)/t39?,40-/m0/s1.

What are the key properties of 20-[[6-[2-[2-[2-[2-[2-[2-[[(5S)-7-amino-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2,6-dioxohexan-3-yl]amino]-20-oxoicosanoic acid?

20-[[6-[2-[2-[2-[2-[2-[2-[[(5S)-7-amino-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2,6-dioxohexan-3-yl]amino]-20-oxoicosanoic acid has a molecular weight of 915.22 g/mol, XLogP of 3.65, 48 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[[6-[2-[2-[2-[2-[2-[2-[[(5S)-7-amino-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2,6-dioxohexan-3-yl]amino]-20-oxoicosanoic acid is sourced from PubChem (CID 159402929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).