1-phenylethyl N-[(2S)-3-(1-ethylcyclopropyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate

C24H33N3O5 — CID 175851476

About 1-phenylethyl N-[(2S)-3-(1-ethylcyclopropyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate

1-phenylethyl N-[(2S)-3-(1-ethylcyclopropyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate (PubChem CID 175851476) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is 1-phenylethyl N-[(2S)-3-(1-ethylcyclopropyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: 1-phenylethyl N-[(2S)-3-(1-ethylcyclopropyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate
• PubChem CID: 175851476
• Molecular Formula: C24H33N3O5
• Molecular Weight: 443.54 g/mol
• Exact Mass: 443.24
• IUPAC Name: 1-phenylethyl N-[(2S)-3-(1-ethylcyclopropyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate
• SMILES: CCC1(C[C@H](NC(=O)OC(C)c2ccccc2)C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)CC1
• InChI: InChI=1S/C24H33N3O5/c1-3-24(10-11-24)14-20(27-23(31)32-16(2)17-7-5-4-6-8-17)22(30)26-19(15-28)13-18-9-12-25-21(18)29/h4-8,15-16,18-20H,3,9-14H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/t16?,18-,19-,20-/m0/s1
• InChIKey: PGACNLIJYAITLB-DMSDIXQISA-N
• XLogP: 2.63
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.54
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl N-[(2S)-3-(1-ethylcyclopropyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate?

The IUPAC name of 1-phenylethyl N-[(2S)-3-(1-ethylcyclopropyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate (CID 175851476) is 1-phenylethyl N-[(2S)-3-(1-ethylcyclopropyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate.

What is the SMILES notation for 1-phenylethyl N-[(2S)-3-(1-ethylcyclopropyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate?

The canonical SMILES for 1-phenylethyl N-[(2S)-3-(1-ethylcyclopropyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate is CCC1(C[C@H](NC(=O)OC(C)c2ccccc2)C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)CC1.

What is the InChIKey of 1-phenylethyl N-[(2S)-3-(1-ethylcyclopropyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate?

The InChIKey is PGACNLIJYAITLB-DMSDIXQISA-N. The full InChI is InChI=1S/C24H33N3O5/c1-3-24(10-11-24)14-20(27-23(31)32-16(2)17-7-5-4-6-8-17)22(30)26-19(15-28)13-18-9-12-25-21(18)29/h4-8,15-16,18-20H,3,9-14H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/t16?,18-,19-,20-/m0/s1.

What are the key properties of 1-phenylethyl N-[(2S)-3-(1-ethylcyclopropyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate?

1-phenylethyl N-[(2S)-3-(1-ethylcyclopropyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 443.54 g/mol, XLogP of 2.63, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenylethyl N-[(2S)-3-(1-ethylcyclopropyl)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 175851476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).