2-[[2-[2-[[(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]methylsulfanyl]propanoylamino]acetyl]amino]acetic acid

C26H40N4O9SSi — CID 67726960

About 2-[[2-[2-[[(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]methylsulfanyl]propanoylamino]acetyl]amino]acetic acid

2-[[2-[2-[[(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]methylsulfanyl]propanoylamino]acetyl]amino]acetic acid (PubChem CID 67726960) has the molecular formula C26H40N4O9SSi and a molecular weight of 612.78 g/mol. Its IUPAC name is 2-[[2-[2-[[(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]methylsulfanyl]propanoylamino]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[[(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]methylsulfanyl]propanoylamino]acetyl]amino]acetic acid
• PubChem CID: 67726960
• Molecular Formula: C26H40N4O9SSi
• Molecular Weight: 612.78 g/mol
• Exact Mass: 612.23
• IUPAC Name: 2-[[2-[2-[[(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]methylsulfanyl]propanoylamino]acetyl]amino]acetic acid
• SMILES: CC(SC[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C26H40N4O9SSi/c1-17(24(34)28-12-22(31)27-13-23(32)33)40-16-20-11-21(39-41(5,6)26(2,3)4)14-29(20)25(35)38-15-18-7-9-19(10-8-18)30(36)37/h7-10,17,20-21H,11-16H2,1-6H3,(H,27,31)(H,28,34)(H,32,33)/t17?,20-,21-/m0/s1
• InChIKey: JRTHPXJJRDOYMW-FUKGKQRISA-N
• XLogP: 3.13
• TPSA: 177.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.78
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[[(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]methylsulfanyl]propanoylamino]acetyl]amino]acetic acid?

The IUPAC name of 2-[[2-[2-[[(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]methylsulfanyl]propanoylamino]acetyl]amino]acetic acid (CID 67726960) is 2-[[2-[2-[[(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]methylsulfanyl]propanoylamino]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[2-[[(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]methylsulfanyl]propanoylamino]acetyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[2-[[(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]methylsulfanyl]propanoylamino]acetyl]amino]acetic acid is CC(SC[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)NCC(=O)NCC(=O)O.

What is the InChIKey of 2-[[2-[2-[[(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]methylsulfanyl]propanoylamino]acetyl]amino]acetic acid?

The InChIKey is JRTHPXJJRDOYMW-FUKGKQRISA-N. The full InChI is InChI=1S/C26H40N4O9SSi/c1-17(24(34)28-12-22(31)27-13-23(32)33)40-16-20-11-21(39-41(5,6)26(2,3)4)14-29(20)25(35)38-15-18-7-9-19(10-8-18)30(36)37/h7-10,17,20-21H,11-16H2,1-6H3,(H,27,31)(H,28,34)(H,32,33)/t17?,20-,21-/m0/s1.

What are the key properties of 2-[[2-[2-[[(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]methylsulfanyl]propanoylamino]acetyl]amino]acetic acid?

2-[[2-[2-[[(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]methylsulfanyl]propanoylamino]acetyl]amino]acetic acid has a molecular weight of 612.78 g/mol, XLogP of 3.13, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[[(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-2-yl]methylsulfanyl]propanoylamino]acetyl]amino]acetic acid is sourced from PubChem (CID 67726960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).