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

C32H63N5O10 — CID 90691199

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

10-[3-[2-[2-[3-[[4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-10-oxodecanoic acid;methanamine (PubChem CID 90691199) has the molecular formula C32H63N5O10 and a molecular weight of 677.88 g/mol. Its IUPAC name is 10-[3-[2-[2-[3-[[4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-10-oxodecanoic acid;methanamine.

Molecular Properties

• Compound Name: 10-[3-[2-[2-[3-[[4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-10-oxodecanoic acid;methanamine
• PubChem CID: 90691199
• Molecular Formula: C32H63N5O10
• Molecular Weight: 677.88 g/mol
• Exact Mass: 677.46
• IUPAC Name: 10-[3-[2-[2-[3-[[4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-10-oxodecanoic acid;methanamine
• SMILES: CN.CN[C@@H](CCCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C31H58N4O10.CH5N/c1-32-26(31(41)42)12-8-9-17-33-28(37)15-16-29(38)35-19-11-21-44-23-25-45-24-22-43-20-10-18-34-27(36)13-6-4-2-3-5-7-14-30(39)40;1-2/h26,32H,2-25H2,1H3,(H,33,37)(H,34,36)(H,35,38)(H,39,40)(H,41,42);2H2,1H3/t26-;/m0./s1
• InChIKey: NLQOBZZPXYBVTE-SNYZSRNZSA-N
• XLogP: 1.57
• TPSA: 227.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 33
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.88
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	7
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-[2-[3-[[4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-10-oxodecanoic acid;methanamine?

The IUPAC name of 10-[3-[2-[2-[3-[[4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-10-oxodecanoic acid;methanamine (CID 90691199) is 10-[3-[2-[2-[3-[[4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-10-oxodecanoic acid;methanamine.

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

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

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

The InChIKey is NLQOBZZPXYBVTE-SNYZSRNZSA-N. The full InChI is InChI=1S/C31H58N4O10.CH5N/c1-32-26(31(41)42)12-8-9-17-33-28(37)15-16-29(38)35-19-11-21-44-23-25-45-24-22-43-20-10-18-34-27(36)13-6-4-2-3-5-7-14-30(39)40;1-2/h26,32H,2-25H2,1H3,(H,33,37)(H,34,36)(H,35,38)(H,39,40)(H,41,42);2H2,1H3/t26-;/m0./s1.

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

10-[3-[2-[2-[3-[[4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-10-oxodecanoic acid;methanamine has a molecular weight of 677.88 g/mol, XLogP of 1.57, 33 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-[2-[2-[3-[[4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-10-oxodecanoic acid;methanamine is sourced from PubChem (CID 90691199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).