4-[8-[[(1S)-4-[2-[2-[5-[2-[2-[[(5R)-5-acetyl-8-amino-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-8-oxooctoxy]benzoic acid

C45H72N4O15 — CID 158397518

About 4-[8-[[(1S)-4-[2-[2-[5-[2-[2-[[(5R)-5-acetyl-8-amino-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-8-oxooctoxy]benzoic acid

4-[8-[[(1S)-4-[2-[2-[5-[2-[2-[[(5R)-5-acetyl-8-amino-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-8-oxooctoxy]benzoic acid (PubChem CID 158397518) has the molecular formula C45H72N4O15 and a molecular weight of 909.08 g/mol. Its IUPAC name is 4-[8-[[(1S)-4-[2-[2-[5-[2-[2-[[(5R)-5-acetyl-8-amino-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-8-oxooctoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[8-[[(1S)-4-[2-[2-[5-[2-[2-[[(5R)-5-acetyl-8-amino-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-8-oxooctoxy]benzoic acid
• PubChem CID: 158397518
• Molecular Formula: C45H72N4O15
• Molecular Weight: 909.08 g/mol
• Exact Mass: 908.50
• IUPAC Name: 4-[8-[[(1S)-4-[2-[2-[5-[2-[2-[[(5R)-5-acetyl-8-amino-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-8-oxooctoxy]benzoic acid
• SMILES: CC(=O)C(CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)CC(=O)C(C)(C)N
• InChI: InChI=1S/C45H72N4O15/c1-33(50)35(30-39(52)45(2,3)46)12-8-9-21-47-42(55)32-63-29-26-60-23-11-13-36(51)31-62-28-27-61-25-22-48-40(53)20-19-38(44(58)59)49-41(54)14-7-5-4-6-10-24-64-37-17-15-34(16-18-37)43(56)57/h15-18,35,38H,4-14,19-32,46H2,1-3H3,(H,47,55)(H,48,53)(H,49,54)(H,56,57)(H,58,59)/t35?,38-/m0/s1
• InChIKey: RRTDDYIGRAJPQK-SHXCFHCCSA-N
• XLogP: 3.17
• TPSA: 285.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 41
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.08
LogP ≤ 5	3.17
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-[8-[[(1S)-4-[2-[2-[5-[2-[2-[[(5R)-5-acetyl-8-amino-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-8-oxooctoxy]benzoic acid?

The IUPAC name of 4-[8-[[(1S)-4-[2-[2-[5-[2-[2-[[(5R)-5-acetyl-8-amino-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-8-oxooctoxy]benzoic acid (CID 158397518) is 4-[8-[[(1S)-4-[2-[2-[5-[2-[2-[[(5R)-5-acetyl-8-amino-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-8-oxooctoxy]benzoic acid.

What is the SMILES notation for 4-[8-[[(1S)-4-[2-[2-[5-[2-[2-[[(5R)-5-acetyl-8-amino-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-8-oxooctoxy]benzoic acid?

The canonical SMILES for 4-[8-[[(1S)-4-[2-[2-[5-[2-[2-[[(5R)-5-acetyl-8-amino-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-8-oxooctoxy]benzoic acid is CC(=O)C(CCCCNC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O)CC(=O)C(C)(C)N.

What is the InChIKey of 4-[8-[[(1S)-4-[2-[2-[5-[2-[2-[[(5R)-5-acetyl-8-amino-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-8-oxooctoxy]benzoic acid?

The InChIKey is RRTDDYIGRAJPQK-SHXCFHCCSA-N. The full InChI is InChI=1S/C45H72N4O15/c1-33(50)35(30-39(52)45(2,3)46)12-8-9-21-47-42(55)32-63-29-26-60-23-11-13-36(51)31-62-28-27-61-25-22-48-40(53)20-19-38(44(58)59)49-41(54)14-7-5-4-6-10-24-64-37-17-15-34(16-18-37)43(56)57/h15-18,35,38H,4-14,19-32,46H2,1-3H3,(H,47,55)(H,48,53)(H,49,54)(H,56,57)(H,58,59)/t35?,38-/m0/s1.

What are the key properties of 4-[8-[[(1S)-4-[2-[2-[5-[2-[2-[[(5R)-5-acetyl-8-amino-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-8-oxooctoxy]benzoic acid?

4-[8-[[(1S)-4-[2-[2-[5-[2-[2-[[(5R)-5-acetyl-8-amino-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-8-oxooctoxy]benzoic acid has a molecular weight of 909.08 g/mol, XLogP of 3.17, 41 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[[(1S)-4-[2-[2-[5-[2-[2-[[(5R)-5-acetyl-8-amino-8-methyl-7-oxononyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-8-oxooctoxy]benzoic acid is sourced from PubChem (CID 158397518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).