14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[4-carboxy-7-[[(1S)-1-carboxy-4-oxo-4-[[(5S)-6-oxo-5-propyloctyl]amino]butyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid;molecular hydrogen;hydrate

C54H96N4O20 — CID 161332688

About 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[4-carboxy-7-[[(1S)-1-carboxy-4-oxo-4-[[(5S)-6-oxo-5-propyloctyl]amino]butyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid;molecular hydrogen;hydrate

14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[4-carboxy-7-[[(1S)-1-carboxy-4-oxo-4-[[(5S)-6-oxo-5-propyloctyl]amino]butyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid;molecular hydrogen;hydrate (PubChem CID 161332688) has the molecular formula C54H96N4O20 and a molecular weight of 1121.37 g/mol. Its IUPAC name is 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[4-carboxy-7-[[(1S)-1-carboxy-4-oxo-4-[[(5S)-6-oxo-5-propyloctyl]amino]butyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid;molecular hydrogen;hydrate.

Molecular Properties

• Compound Name: 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[4-carboxy-7-[[(1S)-1-carboxy-4-oxo-4-[[(5S)-6-oxo-5-propyloctyl]amino]butyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid;molecular hydrogen;hydrate
• PubChem CID: 161332688
• Molecular Formula: C54H96N4O20
• Molecular Weight: 1121.37 g/mol
• Exact Mass: 1120.66
• IUPAC Name: 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[4-carboxy-7-[[(1S)-1-carboxy-4-oxo-4-[[(5S)-6-oxo-5-propyloctyl]amino]butyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid;molecular hydrogen;hydrate
• SMILES: CCCC(CCCCNC(=O)CC[C@H](NC(=O)CCC(CC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)CC.O.[H][H]
• InChI: InChI=1S/C54H92N4O19.H2O.H2/c1-3-18-40(46(61)4-2)19-15-16-29-55-47(62)28-26-45(54(72)73)58-49(64)27-23-41(52(68)69)37-43(60)38-76-35-34-75-32-30-56-50(65)39-77-36-33-74-31-17-20-42(59)24-25-44(53(70)71)57-48(63)21-13-11-9-7-5-6-8-10-12-14-22-51(66)67;;/h40-41,44-45H,3-39H2,1-2H3,(H,55,62)(H,56,65)(H,57,63)(H,58,64)(H,66,67)(H,68,69)(H,70,71)(H,72,73);1H2;1H/t40?,41?,44-,45-;;/m0../s1
• InChIKey: YVSASJFDMFDEQQ-RLESUJTESA-N
• XLogP: 4.53
• TPSA: 385.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 55
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.37
LogP ≤ 5	4.53
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-[4-carboxy-7-[[(1S)-1-carboxy-4-oxo-4-[[(5S)-6-oxo-5-propyloctyl]amino]butyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid;molecular hydrogen;hydrate?

The IUPAC name of 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[4-carboxy-7-[[(1S)-1-carboxy-4-oxo-4-[[(5S)-6-oxo-5-propyloctyl]amino]butyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid;molecular hydrogen;hydrate (CID 161332688) is 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[4-carboxy-7-[[(1S)-1-carboxy-4-oxo-4-[[(5S)-6-oxo-5-propyloctyl]amino]butyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid;molecular hydrogen;hydrate.

What is the SMILES notation for 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[4-carboxy-7-[[(1S)-1-carboxy-4-oxo-4-[[(5S)-6-oxo-5-propyloctyl]amino]butyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid;molecular hydrogen;hydrate?

The canonical SMILES for 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[4-carboxy-7-[[(1S)-1-carboxy-4-oxo-4-[[(5S)-6-oxo-5-propyloctyl]amino]butyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid;molecular hydrogen;hydrate is CCCC(CCCCNC(=O)CC[C@H](NC(=O)CCC(CC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)CC.O.[H][H].

What is the InChIKey of 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[4-carboxy-7-[[(1S)-1-carboxy-4-oxo-4-[[(5S)-6-oxo-5-propyloctyl]amino]butyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid;molecular hydrogen;hydrate?

The InChIKey is YVSASJFDMFDEQQ-RLESUJTESA-N. The full InChI is InChI=1S/C54H92N4O19.H2O.H2/c1-3-18-40(46(61)4-2)19-15-16-29-55-47(62)28-26-45(54(72)73)58-49(64)27-23-41(52(68)69)37-43(60)38-76-35-34-75-32-30-56-50(65)39-77-36-33-74-31-17-20-42(59)24-25-44(53(70)71)57-48(63)21-13-11-9-7-5-6-8-10-12-14-22-51(66)67;;/h40-41,44-45H,3-39H2,1-2H3,(H,55,62)(H,56,65)(H,57,63)(H,58,64)(H,66,67)(H,68,69)(H,70,71)(H,72,73);1H2;1H/t40?,41?,44-,45-;;/m0../s1.

What are the key properties of 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[4-carboxy-7-[[(1S)-1-carboxy-4-oxo-4-[[(5S)-6-oxo-5-propyloctyl]amino]butyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid;molecular hydrogen;hydrate?

14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[4-carboxy-7-[[(1S)-1-carboxy-4-oxo-4-[[(5S)-6-oxo-5-propyloctyl]amino]butyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid;molecular hydrogen;hydrate has a molecular weight of 1121.37 g/mol, XLogP of 4.53, 55 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-[4-carboxy-7-[[(1S)-1-carboxy-4-oxo-4-[[(5S)-6-oxo-5-propyloctyl]amino]butyl]amino]-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid;molecular hydrogen;hydrate is sourced from PubChem (CID 161332688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).