(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[acetyl-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoic acid

C36H64N10O12 — CID 87104136

About (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[acetyl-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[acetyl-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 87104136) has the molecular formula C36H64N10O12 and a molecular weight of 828.97 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[acetyl-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[acetyl-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 87104136
• Molecular Formula: C36H64N10O12
• Molecular Weight: 828.97 g/mol
• Exact Mass: 828.47
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[acetyl-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CC(=O)N(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)O)OCCOCCNC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1
• InChI: InChI=1S/C36H64N10O12/c1-26(49)46(23-33(52)39-28(24-47)35(54)40-27(17-18-30(37)50)34(53)41-29(25-48)36(55)56)58-22-21-57-20-19-38-32(51)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-31-42-44-45-43-31/h27-29,47-48H,2-25H2,1H3,(H2,37,50)(H,38,51)(H,39,52)(H,40,54)(H,41,53)(H,55,56)(H,42,43,44,45)/t27-,28-,29-/m0/s1
• InChIKey: WYTFXYBRVKQVSV-AWCRTANDSA-N
• XLogP: -1.09
• TPSA: 330.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.97
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[acetyl-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[acetyl-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoic acid (CID 87104136) is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[acetyl-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[acetyl-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[acetyl-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoic acid is CC(=O)N(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)O)OCCOCCNC(=O)CCCCCCCCCCCCCCCc1nn[nH]n1.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[acetyl-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is WYTFXYBRVKQVSV-AWCRTANDSA-N. The full InChI is InChI=1S/C36H64N10O12/c1-26(49)46(23-33(52)39-28(24-47)35(54)40-27(17-18-30(37)50)34(53)41-29(25-48)36(55)56)58-22-21-57-20-19-38-32(51)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-31-42-44-45-43-31/h27-29,47-48H,2-25H2,1H3,(H2,37,50)(H,38,51)(H,39,52)(H,40,54)(H,41,53)(H,55,56)(H,42,43,44,45)/t27-,28-,29-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[acetyl-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[acetyl-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 828.97 g/mol, XLogP of -1.09, 36 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[acetyl-[2-[2-[16-(2H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 87104136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).