(2S)-2-amino-5-[3-[2-[2-[3-[[(4S)-5-hydroxy-4-(16-oxoheptadecanoylamino)hex-5-enoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid

C38H70N4O10 — CID 163951519

About (2S)-2-amino-5-[3-[2-[2-[3-[[(4S)-5-hydroxy-4-(16-oxoheptadecanoylamino)hex-5-enoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid

(2S)-2-amino-5-[3-[2-[2-[3-[[(4S)-5-hydroxy-4-(16-oxoheptadecanoylamino)hex-5-enoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid (PubChem CID 163951519) has the molecular formula C38H70N4O10 and a molecular weight of 743.00 g/mol. Its IUPAC name is (2S)-2-amino-5-[3-[2-[2-[3-[[(4S)-5-hydroxy-4-(16-oxoheptadecanoylamino)hex-5-enoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[3-[2-[2-[3-[[(4S)-5-hydroxy-4-(16-oxoheptadecanoylamino)hex-5-enoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
• PubChem CID: 163951519
• Molecular Formula: C38H70N4O10
• Molecular Weight: 743.00 g/mol
• Exact Mass: 742.51
• IUPAC Name: (2S)-2-amino-5-[3-[2-[2-[3-[[(4S)-5-hydroxy-4-(16-oxoheptadecanoylamino)hex-5-enoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
• SMILES: C=C(O)[C@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](N)C(=O)O)NC(=O)CCCCCCCCCCCCCCC(C)=O
• InChI: InChI=1S/C38H70N4O10/c1-31(43)17-13-11-9-7-5-3-4-6-8-10-12-14-18-37(47)42-34(32(2)44)20-22-36(46)41-24-16-26-51-28-30-52-29-27-50-25-15-23-40-35(45)21-19-33(39)38(48)49/h33-34,44H,2-30,39H2,1H3,(H,40,45)(H,41,46)(H,42,47)(H,48,49)/t33-,34-/m0/s1
• InChIKey: RZSUMSDXRKVIDX-HEVIKAOCSA-N
• XLogP: 4.63
• TPSA: 215.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 38
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.00
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[3-[2-[2-[3-[[(4S)-5-hydroxy-4-(16-oxoheptadecanoylamino)hex-5-enoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-amino-5-[3-[2-[2-[3-[[(4S)-5-hydroxy-4-(16-oxoheptadecanoylamino)hex-5-enoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid (CID 163951519) is (2S)-2-amino-5-[3-[2-[2-[3-[[(4S)-5-hydroxy-4-(16-oxoheptadecanoylamino)hex-5-enoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[3-[2-[2-[3-[[(4S)-5-hydroxy-4-(16-oxoheptadecanoylamino)hex-5-enoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[3-[2-[2-[3-[[(4S)-5-hydroxy-4-(16-oxoheptadecanoylamino)hex-5-enoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid is C=C(O)[C@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](N)C(=O)O)NC(=O)CCCCCCCCCCCCCCC(C)=O.

What is the InChIKey of (2S)-2-amino-5-[3-[2-[2-[3-[[(4S)-5-hydroxy-4-(16-oxoheptadecanoylamino)hex-5-enoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid?

The InChIKey is RZSUMSDXRKVIDX-HEVIKAOCSA-N. The full InChI is InChI=1S/C38H70N4O10/c1-31(43)17-13-11-9-7-5-3-4-6-8-10-12-14-18-37(47)42-34(32(2)44)20-22-36(46)41-24-16-26-51-28-30-52-29-27-50-25-15-23-40-35(45)21-19-33(39)38(48)49/h33-34,44H,2-30,39H2,1H3,(H,40,45)(H,41,46)(H,42,47)(H,48,49)/t33-,34-/m0/s1.

What are the key properties of (2S)-2-amino-5-[3-[2-[2-[3-[[(4S)-5-hydroxy-4-(16-oxoheptadecanoylamino)hex-5-enoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid?

(2S)-2-amino-5-[3-[2-[2-[3-[[(4S)-5-hydroxy-4-(16-oxoheptadecanoylamino)hex-5-enoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid has a molecular weight of 743.00 g/mol, XLogP of 4.63, 38 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[3-[2-[2-[3-[[(4S)-5-hydroxy-4-(16-oxoheptadecanoylamino)hex-5-enoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid is sourced from PubChem (CID 163951519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).