14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid

C44H76N4O17S — CID 159527313

About 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid

14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid (PubChem CID 159527313) has the molecular formula C44H76N4O17S and a molecular weight of 965.17 g/mol. Its IUPAC name is 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid.

Molecular Properties

• Compound Name: 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid
• PubChem CID: 159527313
• Molecular Formula: C44H76N4O17S
• Molecular Weight: 965.17 g/mol
• Exact Mass: 964.49
• IUPAC Name: 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid
• SMILES: C[C@@H](CSCC(=O)NCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)C[C@@H](CO)C(=O)O
• InChI: InChI=1S/C44H76N4O17S/c1-33(37(51)27-34(28-49)43(58)59)31-66-32-41(55)46-19-18-45-39(53)29-65-26-24-63-22-20-47-40(54)30-64-25-23-62-21-12-13-35(50)16-17-36(44(60)61)48-38(52)14-10-8-6-4-2-3-5-7-9-11-15-42(56)57/h33-34,36,49H,2-32H2,1H3,(H,45,53)(H,46,55)(H,47,54)(H,48,52)(H,56,57)(H,58,59)(H,60,61)/t33-,34-,36-/m0/s1
• InChIKey: HDZXLVPBNTXCQK-IUKTVIPNSA-N
• XLogP: 1.89
• TPSA: 319.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 47
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.17
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid?

The IUPAC name of 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid (CID 159527313) is 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid.

What is the SMILES notation for 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid?

The canonical SMILES for 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid is C[C@@H](CSCC(=O)NCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)C[C@@H](CO)C(=O)O.

What is the InChIKey of 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid?

The InChIKey is HDZXLVPBNTXCQK-IUKTVIPNSA-N. The full InChI is InChI=1S/C44H76N4O17S/c1-33(37(51)27-34(28-49)43(58)59)31-66-32-41(55)46-19-18-45-39(53)29-65-26-24-63-22-20-47-40(54)30-64-25-23-62-21-12-13-35(50)16-17-36(44(60)61)48-38(52)14-10-8-6-4-2-3-5-7-9-11-15-42(56)57/h33-34,36,49H,2-32H2,1H3,(H,45,53)(H,46,55)(H,47,54)(H,48,52)(H,56,57)(H,58,59)(H,60,61)/t33-,34-,36-/m0/s1.

What are the key properties of 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid?

14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid has a molecular weight of 965.17 g/mol, XLogP of 1.89, 47 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-carboxy-6-hydroxy-2-methyl-3-oxohexyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid is sourced from PubChem (CID 159527313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).