20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid

C44H80N4O14 — CID 138545383

About 20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid

20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid (PubChem CID 138545383) has the molecular formula C44H80N4O14 and a molecular weight of 889.14 g/mol. Its IUPAC name is 20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid.

Molecular Properties

• Compound Name: 20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
• PubChem CID: 138545383
• Molecular Formula: C44H80N4O14
• Molecular Weight: 889.14 g/mol
• Exact Mass: 888.57
• IUPAC Name: 20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
• SMILES: C[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C44H80N4O14/c1-36(43(55)56)20-18-19-25-45-40(51)34-61-32-31-60-29-27-47-41(52)35-62-33-30-59-28-26-46-38(49)24-23-37(44(57)58)48-39(50)21-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-22-42(53)54/h36-37H,2-35H2,1H3,(H,45,51)(H,46,49)(H,47,52)(H,48,50)(H,53,54)(H,55,56)(H,57,58)/t36-,37-/m0/s1
• InChIKey: BFGKRVQQDWSSIO-BCRBLDSWSA-N
• XLogP: 4.75
• TPSA: 265.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 46
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.14
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid?

The IUPAC name of 20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid (CID 138545383) is 20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid.

What is the SMILES notation for 20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid?

The canonical SMILES for 20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid is C[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of 20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid?

The InChIKey is BFGKRVQQDWSSIO-BCRBLDSWSA-N. The full InChI is InChI=1S/C44H80N4O14/c1-36(43(55)56)20-18-19-25-45-40(51)34-61-32-31-60-29-27-47-41(52)35-62-33-30-59-28-26-46-38(49)24-23-37(44(57)58)48-39(50)21-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-22-42(53)54/h36-37H,2-35H2,1H3,(H,45,51)(H,46,49)(H,47,52)(H,48,50)(H,53,54)(H,55,56)(H,57,58)/t36-,37-/m0/s1.

What are the key properties of 20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid?

20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid has a molecular weight of 889.14 g/mol, XLogP of 4.75, 46 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid is sourced from PubChem (CID 138545383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).