2-[2-[[(7S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]oxy]ethoxy]ethyl (4-nitrophenyl) carbonate

C28H36N4O8 — CID 175758201

About 2-[2-[[(7S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]oxy]ethoxy]ethyl (4-nitrophenyl) carbonate

2-[2-[[(7S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]oxy]ethoxy]ethyl (4-nitrophenyl) carbonate (PubChem CID 175758201) has the molecular formula C28H36N4O8 and a molecular weight of 556.62 g/mol. Its IUPAC name is 2-[2-[[(7S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]oxy]ethoxy]ethyl (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: 2-[2-[[(7S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]oxy]ethoxy]ethyl (4-nitrophenyl) carbonate
• PubChem CID: 175758201
• Molecular Formula: C28H36N4O8
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.25
• IUPAC Name: 2-[2-[[(7S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]oxy]ethoxy]ethyl (4-nitrophenyl) carbonate
• SMILES: N#C[C@@H]1CCCN1C(=O)CNC12CC3C[C@@H](C1)CC(OCCOCCOC(=O)Oc1ccc([N+](=O)[O-])cc1)(C3)C2
• InChI: InChI=1S/C28H36N4O8/c29-17-23-2-1-7-31(23)25(33)18-30-27-13-20-12-21(14-27)16-28(15-20,19-27)39-11-9-37-8-10-38-26(34)40-24-5-3-22(4-6-24)32(35)36/h3-6,20-21,23,30H,1-2,7-16,18-19H2/t20-,21?,23-,27?,28?/m0/s1
• InChIKey: ILPMRGBPARHDNQ-NGSHYSTHSA-N
• XLogP: 3.34
• TPSA: 153.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(7S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]oxy]ethoxy]ethyl (4-nitrophenyl) carbonate?

The IUPAC name of 2-[2-[[(7S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]oxy]ethoxy]ethyl (4-nitrophenyl) carbonate (CID 175758201) is 2-[2-[[(7S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]oxy]ethoxy]ethyl (4-nitrophenyl) carbonate.

What is the SMILES notation for 2-[2-[[(7S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]oxy]ethoxy]ethyl (4-nitrophenyl) carbonate?

The canonical SMILES for 2-[2-[[(7S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]oxy]ethoxy]ethyl (4-nitrophenyl) carbonate is N#C[C@@H]1CCCN1C(=O)CNC12CC3C[C@@H](C1)CC(OCCOCCOC(=O)Oc1ccc([N+](=O)[O-])cc1)(C3)C2.

What is the InChIKey of 2-[2-[[(7S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]oxy]ethoxy]ethyl (4-nitrophenyl) carbonate?

The InChIKey is ILPMRGBPARHDNQ-NGSHYSTHSA-N. The full InChI is InChI=1S/C28H36N4O8/c29-17-23-2-1-7-31(23)25(33)18-30-27-13-20-12-21(14-27)16-28(15-20,19-27)39-11-9-37-8-10-38-26(34)40-24-5-3-22(4-6-24)32(35)36/h3-6,20-21,23,30H,1-2,7-16,18-19H2/t20-,21?,23-,27?,28?/m0/s1.

What are the key properties of 2-[2-[[(7S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]oxy]ethoxy]ethyl (4-nitrophenyl) carbonate?

2-[2-[[(7S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]oxy]ethoxy]ethyl (4-nitrophenyl) carbonate has a molecular weight of 556.62 g/mol, XLogP of 3.34, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(7S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-1-adamantyl]oxy]ethoxy]ethyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 175758201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).