[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl] N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-N-tert-butylcarbamate

C29H45N7O5 — CID 171592374

About [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl] N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-N-tert-butylcarbamate

[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl] N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-N-tert-butylcarbamate (PubChem CID 171592374) has the molecular formula C29H45N7O5 and a molecular weight of 571.72 g/mol. Its IUPAC name is [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl] N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl] N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-N-tert-butylcarbamate
• PubChem CID: 171592374
• Molecular Formula: C29H45N7O5
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.35
• IUPAC Name: [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl] N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-N-tert-butylcarbamate
• SMILES: CC(C)(C)N(C(=O)OCC(=O)N1CCC[C@H]1C#N)C12CC3CC(CC(OCCOCCn4cc(CN)nn4)(C3)C1)C2
• InChI: InChI=1S/C29H45N7O5/c1-27(2,3)36(26(38)40-19-25(37)35-6-4-5-24(35)17-31)28-12-21-11-22(13-28)15-29(14-21,20-28)41-10-9-39-8-7-34-18-23(16-30)32-33-34/h18,21-22,24H,4-16,19-20,30H2,1-3H3/t21?,22?,24-,28?,29?/m0/s1
• InChIKey: BSMBGLOKGWOUJF-AFESQUHFSA-N
• XLogP: 2.61
• TPSA: 148.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl] N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-N-tert-butylcarbamate?

The IUPAC name of [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl] N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-N-tert-butylcarbamate (CID 171592374) is [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl] N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-N-tert-butylcarbamate.

What is the SMILES notation for [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl] N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-N-tert-butylcarbamate?

The canonical SMILES for [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl] N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-N-tert-butylcarbamate is CC(C)(C)N(C(=O)OCC(=O)N1CCC[C@H]1C#N)C12CC3CC(CC(OCCOCCn4cc(CN)nn4)(C3)C1)C2.

What is the InChIKey of [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl] N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-N-tert-butylcarbamate?

The InChIKey is BSMBGLOKGWOUJF-AFESQUHFSA-N. The full InChI is InChI=1S/C29H45N7O5/c1-27(2,3)36(26(38)40-19-25(37)35-6-4-5-24(35)17-31)28-12-21-11-22(13-28)15-29(14-21,20-28)41-10-9-39-8-7-34-18-23(16-30)32-33-34/h18,21-22,24H,4-16,19-20,30H2,1-3H3/t21?,22?,24-,28?,29?/m0/s1.

What are the key properties of [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl] N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-N-tert-butylcarbamate?

[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl] N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-N-tert-butylcarbamate has a molecular weight of 571.72 g/mol, XLogP of 2.61, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl] N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]-1-adamantyl]-N-tert-butylcarbamate is sourced from PubChem (CID 171592374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).