(4S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid

C31H52N4O11 — CID 166997804

About (4S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid (PubChem CID 166997804) has the molecular formula C31H52N4O11 and a molecular weight of 656.77 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
• PubChem CID: 166997804
• Molecular Formula: C31H52N4O11
• Molecular Weight: 656.77 g/mol
• Exact Mass: 656.36
• IUPAC Name: (4S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCOCCOCCOCCOCCNC(=O)COC1C#CCCCCC1)C(N)=O
• InChI: InChI=1S/C31H52N4O11/c1-23(2)29(30(32)40)35-31(41)25(10-11-28(38)39)34-26(36)12-14-42-16-18-44-20-21-45-19-17-43-15-13-33-27(37)22-46-24-8-6-4-3-5-7-9-24/h23-25,29H,3-6,8,10-22H2,1-2H3,(H2,32,40)(H,33,37)(H,34,36)(H,35,41)(H,38,39)/t24?,25-,29-/m0/s1
• InChIKey: SYDUYLYUWFIZED-ZWUJHKORSA-N
• XLogP: -0.11
• TPSA: 213.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.77
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid (CID 166997804) is (4S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid is CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCOCCOCCOCCOCCNC(=O)COC1C#CCCCCC1)C(N)=O.

What is the InChIKey of (4S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid?

The InChIKey is SYDUYLYUWFIZED-ZWUJHKORSA-N. The full InChI is InChI=1S/C31H52N4O11/c1-23(2)29(30(32)40)35-31(41)25(10-11-28(38)39)34-26(36)12-14-42-16-18-44-20-21-45-19-17-43-15-13-33-27(37)22-46-24-8-6-4-3-5-7-9-24/h23-25,29H,3-6,8,10-22H2,1-2H3,(H2,32,40)(H,33,37)(H,34,36)(H,35,41)(H,38,39)/t24?,25-,29-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid has a molecular weight of 656.77 g/mol, XLogP of -0.11, 26 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 166997804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).