5-[2-[2-[2-[2-[2-[2-[[(5S)-7-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-(aminomethylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(octadecanoylamino)-5-oxopentanoic acid

C46H88N8O13 — CID 58013715

About 5-[2-[2-[2-[2-[2-[2-[[(5S)-7-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-(aminomethylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(octadecanoylamino)-5-oxopentanoic acid

5-[2-[2-[2-[2-[2-[2-[[(5S)-7-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-(aminomethylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(octadecanoylamino)-5-oxopentanoic acid (PubChem CID 58013715) has the molecular formula C46H88N8O13 and a molecular weight of 961.25 g/mol. Its IUPAC name is 5-[2-[2-[2-[2-[2-[2-[[(5S)-7-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-(aminomethylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(octadecanoylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[2-[2-[2-[2-[2-[[(5S)-7-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-(aminomethylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(octadecanoylamino)-5-oxopentanoic acid
• PubChem CID: 58013715
• Molecular Formula: C46H88N8O13
• Molecular Weight: 961.25 g/mol
• Exact Mass: 960.65
• IUPAC Name: 5-[2-[2-[2-[2-[2-[2-[[(5S)-7-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-(aminomethylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(octadecanoylamino)-5-oxopentanoic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NCN)C(=O)CN[C@@H](CO)C(N)=O)C(=O)O
• InChI: InChI=1S/C46H88N8O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-42(58)54-38(46(62)63)21-22-41(57)50-24-26-64-28-31-67-35-44(60)51-25-27-65-29-30-66-34-43(59)49-23-18-17-19-37(53-36-47)40(56)32-52-39(33-55)45(48)61/h37-39,52-53,55H,2-36,47H2,1H3,(H2,48,61)(H,49,59)(H,50,57)(H,51,60)(H,54,58)(H,62,63)/t37-,38?,39-/m0/s1
• InChIKey: YRUUWTWHOKHKTD-XNZPLPATSA-N
• XLogP: 1.06
• TPSA: 321.09 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 50
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.25
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[2-[2-[2-[[(5S)-7-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-(aminomethylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(octadecanoylamino)-5-oxopentanoic acid?

The IUPAC name of 5-[2-[2-[2-[2-[2-[2-[[(5S)-7-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-(aminomethylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(octadecanoylamino)-5-oxopentanoic acid (CID 58013715) is 5-[2-[2-[2-[2-[2-[2-[[(5S)-7-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-(aminomethylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(octadecanoylamino)-5-oxopentanoic acid.

What is the SMILES notation for 5-[2-[2-[2-[2-[2-[2-[[(5S)-7-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-(aminomethylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(octadecanoylamino)-5-oxopentanoic acid?

The canonical SMILES for 5-[2-[2-[2-[2-[2-[2-[[(5S)-7-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-(aminomethylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(octadecanoylamino)-5-oxopentanoic acid is CCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NCN)C(=O)CN[C@@H](CO)C(N)=O)C(=O)O.

What is the InChIKey of 5-[2-[2-[2-[2-[2-[2-[[(5S)-7-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-(aminomethylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(octadecanoylamino)-5-oxopentanoic acid?

The InChIKey is YRUUWTWHOKHKTD-XNZPLPATSA-N. The full InChI is InChI=1S/C46H88N8O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-42(58)54-38(46(62)63)21-22-41(57)50-24-26-64-28-31-67-35-44(60)51-25-27-65-29-30-66-34-43(59)49-23-18-17-19-37(53-36-47)40(56)32-52-39(33-55)45(48)61/h37-39,52-53,55H,2-36,47H2,1H3,(H2,48,61)(H,49,59)(H,50,57)(H,51,60)(H,54,58)(H,62,63)/t37-,38?,39-/m0/s1.

What are the key properties of 5-[2-[2-[2-[2-[2-[2-[[(5S)-7-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-(aminomethylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(octadecanoylamino)-5-oxopentanoic acid?

5-[2-[2-[2-[2-[2-[2-[[(5S)-7-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-(aminomethylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(octadecanoylamino)-5-oxopentanoic acid has a molecular weight of 961.25 g/mol, XLogP of 1.06, 50 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[2-[2-[2-[2-[[(5S)-7-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-5-(aminomethylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(octadecanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 58013715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).