14-[2-[2-[2-[2-[2-[(4R)-7-[[(5R,8R)-5-acetyl-8-methyl-7-oxodecyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;14-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-oxo-4-(pentylamino)butyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;molecular hydrogen

C82H150N6O26 — CID 159699402

About 14-[2-[2-[2-[2-[2-[(4R)-7-[[(5R,8R)-5-acetyl-8-methyl-7-oxodecyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;14-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-oxo-4-(pentylamino)butyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;molecular hydrogen

14-[2-[2-[2-[2-[2-[(4R)-7-[[(5R,8R)-5-acetyl-8-methyl-7-oxodecyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;14-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-oxo-4-(pentylamino)butyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;molecular hydrogen (PubChem CID 159699402) has the molecular formula C82H150N6O26 and a molecular weight of 1636.12 g/mol. Its IUPAC name is 14-[2-[2-[2-[2-[2-[(4R)-7-[[(5R,8R)-5-acetyl-8-methyl-7-oxodecyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;14-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-oxo-4-(pentylamino)butyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;molecular hydrogen.

Molecular Properties

• Compound Name: 14-[2-[2-[2-[2-[2-[(4R)-7-[[(5R,8R)-5-acetyl-8-methyl-7-oxodecyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;14-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-oxo-4-(pentylamino)butyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;molecular hydrogen
• PubChem CID: 159699402
• Molecular Formula: C82H150N6O26
• Molecular Weight: 1636.12 g/mol
• Exact Mass: 1635.06
• IUPAC Name: 14-[2-[2-[2-[2-[2-[(4R)-7-[[(5R,8R)-5-acetyl-8-methyl-7-oxodecyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;14-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-oxo-4-(pentylamino)butyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;molecular hydrogen
• SMILES: CCCCCNC(=O)CC[C@H](NC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O.CC[C@@H](C)C(=O)C[C@@H](CCCCNC(=O)CCC(CC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(C)=O.[H][H].[H][H]
• InChI: InChI=1S/C45H79N3O14.C37H67N3O12.2H2/c1-4-35(2)40(51)32-37(36(3)49)17-15-16-22-46-42(53)21-20-38(45(57)58)31-39(50)33-61-29-27-60-26-24-48-43(54)34-62-30-28-59-25-23-47-41(52)18-13-11-9-7-5-6-8-10-12-14-19-44(55)56;1-2-3-14-21-38-34(43)20-19-32(37(47)48)40-35(44)30-52-28-25-49-23-15-16-31(41)29-51-27-26-50-24-22-39-33(42)17-12-10-8-6-4-5-7-9-11-13-18-36(45)46;;/h35,37-38H,4-34H2,1-3H3,(H,46,53)(H,47,52)(H,48,54)(H,55,56)(H,57,58);32H,2-30H2,1H3,(H,38,43)(H,39,42)(H,40,44)(H,45,46)(H,47,48);2*1H/t35-,37-,38?;32-;;/m10../s1
• InChIKey: MXKVEGUTNHPNSB-CGJYMAKASA-N
• XLogP: 9.42
• TPSA: 465.92 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 84
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1636.12
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[2-[2-[2-[2-[2-[(4R)-7-[[(5R,8R)-5-acetyl-8-methyl-7-oxodecyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;14-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-oxo-4-(pentylamino)butyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;molecular hydrogen?

The IUPAC name of 14-[2-[2-[2-[2-[2-[(4R)-7-[[(5R,8R)-5-acetyl-8-methyl-7-oxodecyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;14-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-oxo-4-(pentylamino)butyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;molecular hydrogen (CID 159699402) is 14-[2-[2-[2-[2-[2-[(4R)-7-[[(5R,8R)-5-acetyl-8-methyl-7-oxodecyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;14-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-oxo-4-(pentylamino)butyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;molecular hydrogen.

What is the SMILES notation for 14-[2-[2-[2-[2-[2-[(4R)-7-[[(5R,8R)-5-acetyl-8-methyl-7-oxodecyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;14-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-oxo-4-(pentylamino)butyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;molecular hydrogen?

The canonical SMILES for 14-[2-[2-[2-[2-[2-[(4R)-7-[[(5R,8R)-5-acetyl-8-methyl-7-oxodecyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;14-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-oxo-4-(pentylamino)butyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;molecular hydrogen is CCCCCNC(=O)CC[C@H](NC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O.CC[C@@H](C)C(=O)C[C@@H](CCCCNC(=O)CCC(CC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(C)=O.[H][H].[H][H].

What is the InChIKey of 14-[2-[2-[2-[2-[2-[(4R)-7-[[(5R,8R)-5-acetyl-8-methyl-7-oxodecyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;14-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-oxo-4-(pentylamino)butyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;molecular hydrogen?

The InChIKey is MXKVEGUTNHPNSB-CGJYMAKASA-N. The full InChI is InChI=1S/C45H79N3O14.C37H67N3O12.2H2/c1-4-35(2)40(51)32-37(36(3)49)17-15-16-22-46-42(53)21-20-38(45(57)58)31-39(50)33-61-29-27-60-26-24-48-43(54)34-62-30-28-59-25-23-47-41(52)18-13-11-9-7-5-6-8-10-12-14-19-44(55)56;1-2-3-14-21-38-34(43)20-19-32(37(47)48)40-35(44)30-52-28-25-49-23-15-16-31(41)29-51-27-26-50-24-22-39-33(42)17-12-10-8-6-4-5-7-9-11-13-18-36(45)46;;/h35,37-38H,4-34H2,1-3H3,(H,46,53)(H,47,52)(H,48,54)(H,55,56)(H,57,58);32H,2-30H2,1H3,(H,38,43)(H,39,42)(H,40,44)(H,45,46)(H,47,48);2*1H/t35-,37-,38?;32-;;/m10../s1.

What are the key properties of 14-[2-[2-[2-[2-[2-[(4R)-7-[[(5R,8R)-5-acetyl-8-methyl-7-oxodecyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;14-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-oxo-4-(pentylamino)butyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;molecular hydrogen?

14-[2-[2-[2-[2-[2-[(4R)-7-[[(5R,8R)-5-acetyl-8-methyl-7-oxodecyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;14-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-oxo-4-(pentylamino)butyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;molecular hydrogen has a molecular weight of 1636.12 g/mol, XLogP of 9.42, 84 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[2-[2-[2-[2-[2-[(4R)-7-[[(5R,8R)-5-acetyl-8-methyl-7-oxodecyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;14-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-oxo-4-(pentylamino)butyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;molecular hydrogen is sourced from PubChem (CID 159699402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).