20-[[4-[(3R)-6-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]prop-2-enoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-carboxy-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid

C54H98N6O13 — CID 88881766

About 20-[[4-[(3R)-6-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]prop-2-enoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-carboxy-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid

20-[[4-[(3R)-6-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]prop-2-enoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-carboxy-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid (PubChem CID 88881766) has the molecular formula C54H98N6O13 and a molecular weight of 1039.41 g/mol. Its IUPAC name is 20-[[4-[(3R)-6-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]prop-2-enoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-carboxy-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid.

Molecular Properties

• Compound Name: 20-[[4-[(3R)-6-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]prop-2-enoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-carboxy-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
• PubChem CID: 88881766
• Molecular Formula: C54H98N6O13
• Molecular Weight: 1039.41 g/mol
• Exact Mass: 1038.72
• IUPAC Name: 20-[[4-[(3R)-6-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]prop-2-enoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-carboxy-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid
• SMILES: C=C(COCCOCCNC(=O)COCCOCCNC(=O)CCC(CC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O)NCCCC[C@H](NC)C(N)=O
• InChI: InChI=1S/C54H98N6O13/c1-43(57-30-20-19-21-47(56-2)53(55)67)41-72-37-35-71-34-32-59-51(64)42-73-38-36-70-33-31-58-50(63)29-28-46(54(68)69)39-48(61)45-26-24-44(25-27-45)40-60-49(62)22-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-23-52(65)66/h44-47,56-57H,1,3-42H2,2H3,(H2,55,67)(H,58,63)(H,59,64)(H,60,62)(H,65,66)(H,68,69)/t44?,45?,46?,47-/m0/s1
• InChIKey: SUPPSKYSQOJDOK-YONJSIODSA-N
• XLogP: 6.10
• TPSA: 283.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 52
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1039.41
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	8
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-[[4-[(3R)-6-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]prop-2-enoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-carboxy-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid?

The IUPAC name of 20-[[4-[(3R)-6-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]prop-2-enoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-carboxy-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid (CID 88881766) is 20-[[4-[(3R)-6-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]prop-2-enoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-carboxy-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid.

What is the SMILES notation for 20-[[4-[(3R)-6-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]prop-2-enoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-carboxy-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid?

The canonical SMILES for 20-[[4-[(3R)-6-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]prop-2-enoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-carboxy-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid is C=C(COCCOCCNC(=O)COCCOCCNC(=O)CCC(CC(=O)C1CCC(CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O)NCCCC[C@H](NC)C(N)=O.

What is the InChIKey of 20-[[4-[(3R)-6-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]prop-2-enoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-carboxy-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid?

The InChIKey is SUPPSKYSQOJDOK-YONJSIODSA-N. The full InChI is InChI=1S/C54H98N6O13/c1-43(57-30-20-19-21-47(56-2)53(55)67)41-72-37-35-71-34-32-59-51(64)42-73-38-36-70-33-31-58-50(63)29-28-46(54(68)69)39-48(61)45-26-24-44(25-27-45)40-60-49(62)22-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-23-52(65)66/h44-47,56-57H,1,3-42H2,2H3,(H2,55,67)(H,58,63)(H,59,64)(H,60,62)(H,65,66)(H,68,69)/t44?,45?,46?,47-/m0/s1.

What are the key properties of 20-[[4-[(3R)-6-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]prop-2-enoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-carboxy-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid?

20-[[4-[(3R)-6-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]prop-2-enoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-carboxy-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid has a molecular weight of 1039.41 g/mol, XLogP of 6.10, 52 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[[4-[(3R)-6-[2-[2-[2-[2-[2-[2-[[(5S)-6-amino-5-(methylamino)-6-oxohexyl]amino]prop-2-enoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-carboxy-6-oxohexanoyl]cyclohexyl]methylamino]-20-oxoicosanoic acid is sourced from PubChem (CID 88881766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).