14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid

C39H66N2O15 — CID 157067449

About 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid

14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid (PubChem CID 157067449) has the molecular formula C39H66N2O15 and a molecular weight of 802.96 g/mol. Its IUPAC name is 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid.

Molecular Properties

• Compound Name: 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid
• PubChem CID: 157067449
• Molecular Formula: C39H66N2O15
• Molecular Weight: 802.96 g/mol
• Exact Mass: 802.45
• IUPAC Name: 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid
• SMILES: CC(=O)CC[C@H](CC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C39H66N2O15/c1-30(42)16-17-31(38(49)50)27-33(44)28-55-25-24-54-22-20-40-36(46)29-56-26-23-53-21-12-13-32(43)18-19-34(39(51)52)41-35(45)14-10-8-6-4-2-3-5-7-9-11-15-37(47)48/h31,34H,2-29H2,1H3,(H,40,46)(H,41,45)(H,47,48)(H,49,50)(H,51,52)/t31-,34+/m1/s1
• InChIKey: XZKIWXMNTCFYNC-FJQKOURKSA-N
• XLogP: 3.66
• TPSA: 258.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 41
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.96
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid?

The IUPAC name of 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid (CID 157067449) is 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]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-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid?

The canonical SMILES for 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid is CC(=O)CC[C@H](CC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid?

The InChIKey is XZKIWXMNTCFYNC-FJQKOURKSA-N. The full InChI is InChI=1S/C39H66N2O15/c1-30(42)16-17-31(38(49)50)27-33(44)28-55-25-24-54-22-20-40-36(46)29-56-26-23-53-21-12-13-32(43)18-19-34(39(51)52)41-35(45)14-10-8-6-4-2-3-5-7-9-11-15-37(47)48/h31,34H,2-29H2,1H3,(H,40,46)(H,41,45)(H,47,48)(H,49,50)(H,51,52)/t31-,34+/m1/s1.

What are the key properties of 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid?

14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid has a molecular weight of 802.96 g/mol, XLogP of 3.66, 41 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid is sourced from PubChem (CID 157067449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).