4-[10-[[(1S)-4-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid

C32H51N3O10 — CID 118011473

About 4-[10-[[(1S)-4-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid

4-[10-[[(1S)-4-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid (PubChem CID 118011473) has the molecular formula C32H51N3O10 and a molecular weight of 637.77 g/mol. Its IUPAC name is 4-[10-[[(1S)-4-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[10-[[(1S)-4-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid
• PubChem CID: 118011473
• Molecular Formula: C32H51N3O10
• Molecular Weight: 637.77 g/mol
• Exact Mass: 637.36
• IUPAC Name: 4-[10-[[(1S)-4-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid
• SMILES: CCCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O
• InChI: InChI=1S/C32H51N3O10/c1-2-3-18-33-30(38)24-44-23-22-43-21-19-34-28(36)17-16-27(32(41)42)35-29(37)11-9-7-5-4-6-8-10-20-45-26-14-12-25(13-15-26)31(39)40/h12-15,27H,2-11,16-24H2,1H3,(H,33,38)(H,34,36)(H,35,37)(H,39,40)(H,41,42)/t27-/m0/s1
• InChIKey: SMVSLEMWOJWEBL-MHZLTWQESA-N
• XLogP: 3.30
• TPSA: 189.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.77
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[10-[[(1S)-4-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid?

The IUPAC name of 4-[10-[[(1S)-4-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid (CID 118011473) is 4-[10-[[(1S)-4-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid.

What is the SMILES notation for 4-[10-[[(1S)-4-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid?

The canonical SMILES for 4-[10-[[(1S)-4-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid is CCCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O.

What is the InChIKey of 4-[10-[[(1S)-4-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid?

The InChIKey is SMVSLEMWOJWEBL-MHZLTWQESA-N. The full InChI is InChI=1S/C32H51N3O10/c1-2-3-18-33-30(38)24-44-23-22-43-21-19-34-28(36)17-16-27(32(41)42)35-29(37)11-9-7-5-4-6-8-10-20-45-26-14-12-25(13-15-26)31(39)40/h12-15,27H,2-11,16-24H2,1H3,(H,33,38)(H,34,36)(H,35,37)(H,39,40)(H,41,42)/t27-/m0/s1.

What are the key properties of 4-[10-[[(1S)-4-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid?

4-[10-[[(1S)-4-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid has a molecular weight of 637.77 g/mol, XLogP of 3.30, 28 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-[[(1S)-4-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid is sourced from PubChem (CID 118011473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).