10-[3-[2-[3-[[4-[[(1S)-1-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]propylamino]-10-oxodecanoic acid

C34H61N5O12 — CID 59476985

About 10-[3-[2-[3-[[4-[[(1S)-1-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]propylamino]-10-oxodecanoic acid

10-[3-[2-[3-[[4-[[(1S)-1-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]propylamino]-10-oxodecanoic acid (PubChem CID 59476985) has the molecular formula C34H61N5O12 and a molecular weight of 731.88 g/mol. Its IUPAC name is 10-[3-[2-[3-[[4-[[(1S)-1-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]propylamino]-10-oxodecanoic acid.

Molecular Properties

• Compound Name: 10-[3-[2-[3-[[4-[[(1S)-1-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]propylamino]-10-oxodecanoic acid
• PubChem CID: 59476985
• Molecular Formula: C34H61N5O12
• Molecular Weight: 731.88 g/mol
• Exact Mass: 731.43
• IUPAC Name: 10-[3-[2-[3-[[4-[[(1S)-1-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]propylamino]-10-oxodecanoic acid
• SMILES: CN[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCC(=O)NCCCOCCOCCCNC(=O)CCCCCCCCC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C34H61N5O12/c1-35-26(33(46)47)12-8-9-19-36-29(41)16-15-27(34(48)49)39-31(43)18-17-30(42)38-21-11-23-51-25-24-50-22-10-20-37-28(40)13-6-4-2-3-5-7-14-32(44)45/h26-27,35H,2-25H2,1H3,(H,36,41)(H,37,40)(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49)/t26-,27-/m0/s1
• InChIKey: HWXMWNJEHUOZFP-SVBPBHIXSA-N
• XLogP: 1.33
• TPSA: 258.79 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 35
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.88
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[3-[2-[3-[[4-[[(1S)-1-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]propylamino]-10-oxodecanoic acid?

The IUPAC name of 10-[3-[2-[3-[[4-[[(1S)-1-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]propylamino]-10-oxodecanoic acid (CID 59476985) is 10-[3-[2-[3-[[4-[[(1S)-1-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]propylamino]-10-oxodecanoic acid.

What is the SMILES notation for 10-[3-[2-[3-[[4-[[(1S)-1-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]propylamino]-10-oxodecanoic acid?

The canonical SMILES for 10-[3-[2-[3-[[4-[[(1S)-1-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]propylamino]-10-oxodecanoic acid is CN[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCC(=O)NCCCOCCOCCCNC(=O)CCCCCCCCC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of 10-[3-[2-[3-[[4-[[(1S)-1-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]propylamino]-10-oxodecanoic acid?

The InChIKey is HWXMWNJEHUOZFP-SVBPBHIXSA-N. The full InChI is InChI=1S/C34H61N5O12/c1-35-26(33(46)47)12-8-9-19-36-29(41)16-15-27(34(48)49)39-31(43)18-17-30(42)38-21-11-23-51-25-24-50-22-10-20-37-28(40)13-6-4-2-3-5-7-14-32(44)45/h26-27,35H,2-25H2,1H3,(H,36,41)(H,37,40)(H,38,42)(H,39,43)(H,44,45)(H,46,47)(H,48,49)/t26-,27-/m0/s1.

What are the key properties of 10-[3-[2-[3-[[4-[[(1S)-1-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]propylamino]-10-oxodecanoic acid?

10-[3-[2-[3-[[4-[[(1S)-1-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]propylamino]-10-oxodecanoic acid has a molecular weight of 731.88 g/mol, XLogP of 1.33, 35 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-[2-[3-[[4-[[(1S)-1-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]propylamino]-10-oxodecanoic acid is sourced from PubChem (CID 59476985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).