8-[3-[2-[2-[3-[[4-[[(5S)-5-carboxy-5-(2-methylidenehydrazinyl)pentyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-8-oxooctanoic acid

C29H53N5O10 — CID 163921116

About 8-[3-[2-[2-[3-[[4-[[(5S)-5-carboxy-5-(2-methylidenehydrazinyl)pentyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-8-oxooctanoic acid

8-[3-[2-[2-[3-[[4-[[(5S)-5-carboxy-5-(2-methylidenehydrazinyl)pentyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-8-oxooctanoic acid (PubChem CID 163921116) has the molecular formula C29H53N5O10 and a molecular weight of 631.77 g/mol. Its IUPAC name is 8-[3-[2-[2-[3-[[4-[[(5S)-5-carboxy-5-(2-methylidenehydrazinyl)pentyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-8-oxooctanoic acid.

Molecular Properties

• Compound Name: 8-[3-[2-[2-[3-[[4-[[(5S)-5-carboxy-5-(2-methylidenehydrazinyl)pentyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-8-oxooctanoic acid
• PubChem CID: 163921116
• Molecular Formula: C29H53N5O10
• Molecular Weight: 631.77 g/mol
• Exact Mass: 631.38
• IUPAC Name: 8-[3-[2-[2-[3-[[4-[[(5S)-5-carboxy-5-(2-methylidenehydrazinyl)pentyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-8-oxooctanoic acid
• SMILES: C=NN[C@@H](CCCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C29H53N5O10/c1-30-34-24(29(40)41)10-6-7-15-31-26(36)13-14-27(37)33-17-9-19-43-21-23-44-22-20-42-18-8-16-32-25(35)11-4-2-3-5-12-28(38)39/h24,34H,1-23H2,(H,31,36)(H,32,35)(H,33,37)(H,38,39)(H,40,41)/t24-/m0/s1
• InChIKey: RAMHBZWUEQKIRK-DEOSSOPVSA-N
• XLogP: 1.20
• TPSA: 213.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 32
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.77
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[3-[2-[2-[3-[[4-[[(5S)-5-carboxy-5-(2-methylidenehydrazinyl)pentyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-8-oxooctanoic acid?

The IUPAC name of 8-[3-[2-[2-[3-[[4-[[(5S)-5-carboxy-5-(2-methylidenehydrazinyl)pentyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-8-oxooctanoic acid (CID 163921116) is 8-[3-[2-[2-[3-[[4-[[(5S)-5-carboxy-5-(2-methylidenehydrazinyl)pentyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-8-oxooctanoic acid.

What is the SMILES notation for 8-[3-[2-[2-[3-[[4-[[(5S)-5-carboxy-5-(2-methylidenehydrazinyl)pentyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-8-oxooctanoic acid?

The canonical SMILES for 8-[3-[2-[2-[3-[[4-[[(5S)-5-carboxy-5-(2-methylidenehydrazinyl)pentyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-8-oxooctanoic acid is C=NN[C@@H](CCCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 8-[3-[2-[2-[3-[[4-[[(5S)-5-carboxy-5-(2-methylidenehydrazinyl)pentyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-8-oxooctanoic acid?

The InChIKey is RAMHBZWUEQKIRK-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H53N5O10/c1-30-34-24(29(40)41)10-6-7-15-31-26(36)13-14-27(37)33-17-9-19-43-21-23-44-22-20-42-18-8-16-32-25(35)11-4-2-3-5-12-28(38)39/h24,34H,1-23H2,(H,31,36)(H,32,35)(H,33,37)(H,38,39)(H,40,41)/t24-/m0/s1.

What are the key properties of 8-[3-[2-[2-[3-[[4-[[(5S)-5-carboxy-5-(2-methylidenehydrazinyl)pentyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-8-oxooctanoic acid?

8-[3-[2-[2-[3-[[4-[[(5S)-5-carboxy-5-(2-methylidenehydrazinyl)pentyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-8-oxooctanoic acid has a molecular weight of 631.77 g/mol, XLogP of 1.20, 32 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[2-[2-[3-[[4-[[(5S)-5-carboxy-5-(2-methylidenehydrazinyl)pentyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-8-oxooctanoic acid is sourced from PubChem (CID 163921116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).