4-[9-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(8R,12S)-8-carboxy-12-(methylamino)-2,11-dioxopentadecoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-9-oxononoxy]benzoic acid

C49H79N3O16 — CID 123787047

About 4-[9-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(8R,12S)-8-carboxy-12-(methylamino)-2,11-dioxopentadecoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-9-oxononoxy]benzoic acid

4-[9-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(8R,12S)-8-carboxy-12-(methylamino)-2,11-dioxopentadecoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-9-oxononoxy]benzoic acid (PubChem CID 123787047) has the molecular formula C49H79N3O16 and a molecular weight of 966.18 g/mol. Its IUPAC name is 4-[9-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(8R,12S)-8-carboxy-12-(methylamino)-2,11-dioxopentadecoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-9-oxononoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[9-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(8R,12S)-8-carboxy-12-(methylamino)-2,11-dioxopentadecoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-9-oxononoxy]benzoic acid
• PubChem CID: 123787047
• Molecular Formula: C49H79N3O16
• Molecular Weight: 966.18 g/mol
• Exact Mass: 965.55
• IUPAC Name: 4-[9-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(8R,12S)-8-carboxy-12-(methylamino)-2,11-dioxopentadecoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-9-oxononoxy]benzoic acid
• SMILES: CCC[C@H](NC)C(=O)CC[C@@H](CCCCCC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C49H79N3O16/c1-3-14-42(50-2)44(55)26-21-37(47(58)59)15-9-8-10-16-40(54)35-66-33-32-65-30-27-51-46(57)36-67-34-31-64-28-13-17-39(53)22-25-43(49(62)63)52-45(56)18-11-6-4-5-7-12-29-68-41-23-19-38(20-24-41)48(60)61/h19-20,23-24,37,42-43,50H,3-18,21-22,25-36H2,1-2H3,(H,51,57)(H,52,56)(H,58,59)(H,60,61)(H,62,63)/t37-,42+,43+/m1/s1
• InChIKey: FAMAJGMHOLLCBQ-AMWDIYCISA-N
• XLogP: 5.33
• TPSA: 279.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 47
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	966.18
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[9-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(8R,12S)-8-carboxy-12-(methylamino)-2,11-dioxopentadecoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-9-oxononoxy]benzoic acid?

The IUPAC name of 4-[9-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(8R,12S)-8-carboxy-12-(methylamino)-2,11-dioxopentadecoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-9-oxononoxy]benzoic acid (CID 123787047) is 4-[9-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(8R,12S)-8-carboxy-12-(methylamino)-2,11-dioxopentadecoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-9-oxononoxy]benzoic acid.

What is the SMILES notation for 4-[9-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(8R,12S)-8-carboxy-12-(methylamino)-2,11-dioxopentadecoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-9-oxononoxy]benzoic acid?

The canonical SMILES for 4-[9-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(8R,12S)-8-carboxy-12-(methylamino)-2,11-dioxopentadecoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-9-oxononoxy]benzoic acid is CCC[C@H](NC)C(=O)CC[C@@H](CCCCCC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)C(=O)O.

What is the InChIKey of 4-[9-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(8R,12S)-8-carboxy-12-(methylamino)-2,11-dioxopentadecoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-9-oxononoxy]benzoic acid?

The InChIKey is FAMAJGMHOLLCBQ-AMWDIYCISA-N. The full InChI is InChI=1S/C49H79N3O16/c1-3-14-42(50-2)44(55)26-21-37(47(58)59)15-9-8-10-16-40(54)35-66-33-32-65-30-27-51-46(57)36-67-34-31-64-28-13-17-39(53)22-25-43(49(62)63)52-45(56)18-11-6-4-5-7-12-29-68-41-23-19-38(20-24-41)48(60)61/h19-20,23-24,37,42-43,50H,3-18,21-22,25-36H2,1-2H3,(H,51,57)(H,52,56)(H,58,59)(H,60,61)(H,62,63)/t37-,42+,43+/m1/s1.

What are the key properties of 4-[9-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(8R,12S)-8-carboxy-12-(methylamino)-2,11-dioxopentadecoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-9-oxononoxy]benzoic acid?

4-[9-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(8R,12S)-8-carboxy-12-(methylamino)-2,11-dioxopentadecoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-9-oxononoxy]benzoic acid has a molecular weight of 966.18 g/mol, XLogP of 5.33, 47 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(8R,12S)-8-carboxy-12-(methylamino)-2,11-dioxopentadecoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-9-oxononoxy]benzoic acid is sourced from PubChem (CID 123787047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).