14-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-14-oxotetradecanoic acid

C45H78N4O16 — CID 159396731

About 14-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-14-oxotetradecanoic acid

14-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-14-oxotetradecanoic acid (PubChem CID 159396731) has the molecular formula C45H78N4O16 and a molecular weight of 931.13 g/mol. Its IUPAC name is 14-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-14-oxotetradecanoic acid.

Molecular Properties

• Compound Name: 14-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-14-oxotetradecanoic acid
• PubChem CID: 159396731
• Molecular Formula: C45H78N4O16
• Molecular Weight: 931.13 g/mol
• Exact Mass: 930.54
• IUPAC Name: 14-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-14-oxotetradecanoic acid
• SMILES: CC(=O)[C@@H](C)CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C45H78N4O16/c1-34(35(2)50)16-13-14-24-46-42(55)33-65-31-28-62-26-15-17-36(51)32-64-30-29-63-27-25-47-39(52)22-20-37(44(58)59)49-41(54)23-21-38(45(60)61)48-40(53)18-11-9-7-5-3-4-6-8-10-12-19-43(56)57/h34,37-38H,3-33H2,1-2H3,(H,46,55)(H,47,52)(H,48,53)(H,49,54)(H,56,57)(H,58,59)(H,60,61)/t34-,37-,38-/m0/s1
• InChIKey: OAOCUOKSAWLIBD-XHFCRVKJSA-N
• XLogP: 3.49
• TPSA: 299.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 46
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.13
LogP ≤ 5	3.49
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 14-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-14-oxotetradecanoic acid?

The IUPAC name of 14-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-14-oxotetradecanoic acid (CID 159396731) is 14-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-14-oxotetradecanoic acid.

What is the SMILES notation for 14-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-14-oxotetradecanoic acid?

The canonical SMILES for 14-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-14-oxotetradecanoic acid is CC(=O)[C@@H](C)CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of 14-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-14-oxotetradecanoic acid?

The InChIKey is OAOCUOKSAWLIBD-XHFCRVKJSA-N. The full InChI is InChI=1S/C45H78N4O16/c1-34(35(2)50)16-13-14-24-46-42(55)33-65-31-28-62-26-15-17-36(51)32-64-30-29-63-27-25-47-39(52)22-20-37(44(58)59)49-41(54)23-21-38(45(60)61)48-40(53)18-11-9-7-5-3-4-6-8-10-12-19-43(56)57/h34,37-38H,3-33H2,1-2H3,(H,46,55)(H,47,52)(H,48,53)(H,49,54)(H,56,57)(H,58,59)(H,60,61)/t34-,37-,38-/m0/s1.

What are the key properties of 14-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-14-oxotetradecanoic acid?

14-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-14-oxotetradecanoic acid has a molecular weight of 931.13 g/mol, XLogP of 3.49, 46 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-14-oxotetradecanoic acid is sourced from PubChem (CID 159396731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).