tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C24H39N3O5 — CID 59661302

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 59661302) has the molecular formula C24H39N3O5 and a molecular weight of 449.59 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 59661302
• Molecular Formula: C24H39N3O5
• Molecular Weight: 449.59 g/mol
• Exact Mass: 449.29
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(C)=O
• InChI: InChI=1S/C24H39N3O5/c1-10-16-12-24(16,15(3)28)26-19(29)17-11-14(2)13-27(17)20(30)18(22(4,5)6)25-21(31)32-23(7,8)9/h10,14,16-18H,1,11-13H2,2-9H3,(H,25,31)(H,26,29)/t14-,16?,17+,18-,24+/m1/s1
• InChIKey: AFZGMDWJLZERNV-BRSMVRJWSA-N
• XLogP: 2.81
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.59
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 59661302) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(C)=O.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is AFZGMDWJLZERNV-BRSMVRJWSA-N. The full InChI is InChI=1S/C24H39N3O5/c1-10-16-12-24(16,15(3)28)26-19(29)17-11-14(2)13-27(17)20(30)18(22(4,5)6)25-21(31)32-23(7,8)9/h10,14,16-18H,1,11-13H2,2-9H3,(H,25,31)(H,26,29)/t14-,16?,17+,18-,24+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 449.59 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59661302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).