12-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-carboxyoctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-12-oxododecanoic acid;(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxopentadecanedioic acid

C78H138N6O27 — CID 158698338

About 12-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-carboxyoctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-12-oxododecanoic acid;(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxopentadecanedioic acid

12-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-carboxyoctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-12-oxododecanoic acid;(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxopentadecanedioic acid (PubChem CID 158698338) has the molecular formula C78H138N6O27 and a molecular weight of 1591.98 g/mol. Its IUPAC name is 12-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-carboxyoctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-12-oxododecanoic acid;(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxopentadecanedioic acid.

Molecular Properties

• Compound Name: 12-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-carboxyoctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-12-oxododecanoic acid;(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxopentadecanedioic acid
• PubChem CID: 158698338
• Molecular Formula: C78H138N6O27
• Molecular Weight: 1591.98 g/mol
• Exact Mass: 1590.96
• IUPAC Name: 12-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-carboxyoctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-12-oxododecanoic acid;(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxopentadecanedioic acid
• SMILES: CCCC(CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.CN[C@@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCC(=O)O)C(=O)O)C(C)=O
• InChI: InChI=1S/C39H69N3O14.C39H69N3O13/c1-2-14-31(38(49)50)15-11-12-21-40-35(45)29-56-28-26-54-24-22-41-36(46)30-55-27-25-53-23-13-16-32(43)19-20-33(39(51)52)42-34(44)17-9-7-5-3-4-6-8-10-18-37(47)48;1-31(43)35(40-2)16-11-12-20-41-37(47)30-55-27-24-52-22-13-15-34(45)29-54-26-25-53-23-21-42-36(46)19-18-32(39(50)51)28-33(44)14-9-7-5-3-4-6-8-10-17-38(48)49/h31,33H,2-30H2,1H3,(H,40,45)(H,41,46)(H,42,44)(H,47,48)(H,49,50)(H,51,52);32,35,40H,3-30H2,1-2H3,(H,41,47)(H,42,46)(H,48,49)(H,50,51)/t31?,33-;32-,35+/m01/s1
• InChIKey: IHFMDQXATVEZCW-FTXMLXJTSA-N
• XLogP: 7.05
• TPSA: 486.15 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 82
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1591.98
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-carboxyoctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-12-oxododecanoic acid;(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxopentadecanedioic acid?

The IUPAC name of 12-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-carboxyoctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-12-oxododecanoic acid;(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxopentadecanedioic acid (CID 158698338) is 12-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-carboxyoctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-12-oxododecanoic acid;(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxopentadecanedioic acid.

What is the SMILES notation for 12-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-carboxyoctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-12-oxododecanoic acid;(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxopentadecanedioic acid?

The canonical SMILES for 12-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-carboxyoctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-12-oxododecanoic acid;(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxopentadecanedioic acid is CCCC(CCCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.CN[C@@H](CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCCC(=O)O)C(=O)O)C(C)=O.

What is the InChIKey of 12-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-carboxyoctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-12-oxododecanoic acid;(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxopentadecanedioic acid?

The InChIKey is IHFMDQXATVEZCW-FTXMLXJTSA-N. The full InChI is InChI=1S/C39H69N3O14.C39H69N3O13/c1-2-14-31(38(49)50)15-11-12-21-40-35(45)29-56-28-26-54-24-22-41-36(46)30-55-27-25-53-23-13-16-32(43)19-20-33(39(51)52)42-34(44)17-9-7-5-3-4-6-8-10-18-37(47)48;1-31(43)35(40-2)16-11-12-20-41-37(47)30-55-27-24-52-22-13-15-34(45)29-54-26-25-53-23-21-42-36(46)19-18-32(39(50)51)28-33(44)14-9-7-5-3-4-6-8-10-17-38(48)49/h31,33H,2-30H2,1H3,(H,40,45)(H,41,46)(H,42,44)(H,47,48)(H,49,50)(H,51,52);32,35,40H,3-30H2,1-2H3,(H,41,47)(H,42,46)(H,48,49)(H,50,51)/t31?,33-;32-,35+/m01/s1.

What are the key properties of 12-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-carboxyoctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-12-oxododecanoic acid;(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxopentadecanedioic acid?

12-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-carboxyoctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-12-oxododecanoic acid;(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxopentadecanedioic acid has a molecular weight of 1591.98 g/mol, XLogP of 7.05, 82 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-carboxyoctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-12-oxododecanoic acid;(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxopentadecanedioic acid is sourced from PubChem (CID 158698338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).