(2R)-10-[[(5R)-5-[[(2R)-2-amino-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]-5-carboxypentyl]amino]-2-(methylamino)-7,10-dioxodecanoic acid

C35H58FN5O8Si — CID 158282823

About (2R)-10-[[(5R)-5-[[(2R)-2-amino-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]-5-carboxypentyl]amino]-2-(methylamino)-7,10-dioxodecanoic acid

(2R)-10-[[(5R)-5-[[(2R)-2-amino-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]-5-carboxypentyl]amino]-2-(methylamino)-7,10-dioxodecanoic acid (PubChem CID 158282823) has the molecular formula C35H58FN5O8Si and a molecular weight of 723.96 g/mol. Its IUPAC name is (2R)-10-[[(5R)-5-[[(2R)-2-amino-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]-5-carboxypentyl]amino]-2-(methylamino)-7,10-dioxodecanoic acid.

Molecular Properties

• Compound Name: (2R)-10-[[(5R)-5-[[(2R)-2-amino-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]-5-carboxypentyl]amino]-2-(methylamino)-7,10-dioxodecanoic acid
• PubChem CID: 158282823
• Molecular Formula: C35H58FN5O8Si
• Molecular Weight: 723.96 g/mol
• Exact Mass: 723.40
• IUPAC Name: (2R)-10-[[(5R)-5-[[(2R)-2-amino-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]-5-carboxypentyl]amino]-2-(methylamino)-7,10-dioxodecanoic acid
• SMILES: CN[C@H](CCCCC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@H](N)CNC(=O)c1ccc([Si](F)(C(C)(C)C)C(C)(C)C)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C35H58FN5O8Si/c1-34(2,3)50(36,35(4,5)6)25-18-15-23(16-19-25)30(44)40-22-26(37)31(45)41-28(33(48)49)14-10-11-21-39-29(43)20-17-24(42)12-8-9-13-27(38-7)32(46)47/h15-16,18-19,26-28,38H,8-14,17,20-22,37H2,1-7H3,(H,39,43)(H,40,44)(H,41,45)(H,46,47)(H,48,49)/t26-,27-,28-/m1/s1
• InChIKey: GKKKZJUUNWQIIX-JCYYIGJDSA-N
• XLogP: 2.90
• TPSA: 217.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.96
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-10-[[(5R)-5-[[(2R)-2-amino-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]-5-carboxypentyl]amino]-2-(methylamino)-7,10-dioxodecanoic acid?

The IUPAC name of (2R)-10-[[(5R)-5-[[(2R)-2-amino-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]-5-carboxypentyl]amino]-2-(methylamino)-7,10-dioxodecanoic acid (CID 158282823) is (2R)-10-[[(5R)-5-[[(2R)-2-amino-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]-5-carboxypentyl]amino]-2-(methylamino)-7,10-dioxodecanoic acid.

What is the SMILES notation for (2R)-10-[[(5R)-5-[[(2R)-2-amino-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]-5-carboxypentyl]amino]-2-(methylamino)-7,10-dioxodecanoic acid?

The canonical SMILES for (2R)-10-[[(5R)-5-[[(2R)-2-amino-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]-5-carboxypentyl]amino]-2-(methylamino)-7,10-dioxodecanoic acid is CN[C@H](CCCCC(=O)CCC(=O)NCCCC[C@@H](NC(=O)[C@H](N)CNC(=O)c1ccc([Si](F)(C(C)(C)C)C(C)(C)C)cc1)C(=O)O)C(=O)O.

What is the InChIKey of (2R)-10-[[(5R)-5-[[(2R)-2-amino-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]-5-carboxypentyl]amino]-2-(methylamino)-7,10-dioxodecanoic acid?

The InChIKey is GKKKZJUUNWQIIX-JCYYIGJDSA-N. The full InChI is InChI=1S/C35H58FN5O8Si/c1-34(2,3)50(36,35(4,5)6)25-18-15-23(16-19-25)30(44)40-22-26(37)31(45)41-28(33(48)49)14-10-11-21-39-29(43)20-17-24(42)12-8-9-13-27(38-7)32(46)47/h15-16,18-19,26-28,38H,8-14,17,20-22,37H2,1-7H3,(H,39,43)(H,40,44)(H,41,45)(H,46,47)(H,48,49)/t26-,27-,28-/m1/s1.

What are the key properties of (2R)-10-[[(5R)-5-[[(2R)-2-amino-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]-5-carboxypentyl]amino]-2-(methylamino)-7,10-dioxodecanoic acid?

(2R)-10-[[(5R)-5-[[(2R)-2-amino-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]-5-carboxypentyl]amino]-2-(methylamino)-7,10-dioxodecanoic acid has a molecular weight of 723.96 g/mol, XLogP of 2.90, 22 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-10-[[(5R)-5-[[(2R)-2-amino-3-[[4-[ditert-butyl(fluoro)silyl]benzoyl]amino]propanoyl]amino]-5-carboxypentyl]amino]-2-(methylamino)-7,10-dioxodecanoic acid is sourced from PubChem (CID 158282823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).