(2S)-5-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid

C37H68BrN5O14S — CID 135385017

About (2S)-5-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid

(2S)-5-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid (PubChem CID 135385017) has the molecular formula C37H68BrN5O14S and a molecular weight of 918.94 g/mol. Its IUPAC name is (2S)-5-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid
• PubChem CID: 135385017
• Molecular Formula: C37H68BrN5O14S
• Molecular Weight: 918.94 g/mol
• Exact Mass: 917.37
• IUPAC Name: (2S)-5-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid
• SMILES: O=C(CBr)NCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCS(=O)(=O)O)C(=O)O
• InChI: InChI=1S/C37H68BrN5O14S/c38-28-34(46)39-17-18-40-35(47)29-56-25-24-55-22-20-42-36(48)30-57-26-23-54-21-19-41-32(44)16-15-31(37(49)50)43-33(45)14-12-10-8-6-4-2-1-3-5-7-9-11-13-27-58(51,52)53/h31H,1-30H2,(H,39,46)(H,40,47)(H,41,44)(H,42,48)(H,43,45)(H,49,50)(H,51,52,53)/t31-/m0/s1
• InChIKey: ARGICYSOZALGAD-HKBQPEDESA-N
• XLogP: 1.61
• TPSA: 274.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 41
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.94
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid?

The IUPAC name of (2S)-5-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid (CID 135385017) is (2S)-5-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid.

What is the SMILES notation for (2S)-5-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid?

The canonical SMILES for (2S)-5-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid is O=C(CBr)NCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCS(=O)(=O)O)C(=O)O.

What is the InChIKey of (2S)-5-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid?

The InChIKey is ARGICYSOZALGAD-HKBQPEDESA-N. The full InChI is InChI=1S/C37H68BrN5O14S/c38-28-34(46)39-17-18-40-35(47)29-56-25-24-55-22-20-42-36(48)30-57-26-23-54-21-19-41-32(44)16-15-31(37(49)50)43-33(45)14-12-10-8-6-4-2-1-3-5-7-9-11-13-27-58(51,52)53/h31H,1-30H2,(H,39,46)(H,40,47)(H,41,44)(H,42,48)(H,43,45)(H,49,50)(H,51,52,53)/t31-/m0/s1.

What are the key properties of (2S)-5-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid?

(2S)-5-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid has a molecular weight of 918.94 g/mol, XLogP of 1.61, 41 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid is sourced from PubChem (CID 135385017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).