(3-fluorophenyl)methyl N-[(2S)-3-cyclopropyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate

C21H26FN3O5 — CID 164620821

About (3-fluorophenyl)methyl N-[(2S)-3-cyclopropyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate

(3-fluorophenyl)methyl N-[(2S)-3-cyclopropyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate (PubChem CID 164620821) has the molecular formula C21H26FN3O5 and a molecular weight of 419.45 g/mol. Its IUPAC name is (3-fluorophenyl)methyl N-[(2S)-3-cyclopropyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: (3-fluorophenyl)methyl N-[(2S)-3-cyclopropyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate
• PubChem CID: 164620821
• Molecular Formula: C21H26FN3O5
• Molecular Weight: 419.45 g/mol
• Exact Mass: 419.19
• IUPAC Name: (3-fluorophenyl)methyl N-[(2S)-3-cyclopropyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate
• SMILES: O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)OCc1cccc(F)c1
• InChI: InChI=1S/C21H26FN3O5/c22-16-3-1-2-14(8-16)12-30-21(29)25-18(9-13-4-5-13)20(28)24-17(11-26)10-15-6-7-23-19(15)27/h1-3,8,11,13,15,17-18H,4-7,9-10,12H2,(H,23,27)(H,24,28)(H,25,29)/t15-,17-,18-/m0/s1
• InChIKey: LWPZKXWMHWKVCB-SZMVWBNQSA-N
• XLogP: 1.43
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.45
LogP ≤ 5	1.43
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 (3-fluorophenyl)methyl N-[(2S)-3-cyclopropyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate?

The IUPAC name of (3-fluorophenyl)methyl N-[(2S)-3-cyclopropyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate (CID 164620821) is (3-fluorophenyl)methyl N-[(2S)-3-cyclopropyl-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 (3-fluorophenyl)methyl N-[(2S)-3-cyclopropyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate?

The canonical SMILES for (3-fluorophenyl)methyl N-[(2S)-3-cyclopropyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate is O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)OCc1cccc(F)c1.

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

The InChIKey is LWPZKXWMHWKVCB-SZMVWBNQSA-N. The full InChI is InChI=1S/C21H26FN3O5/c22-16-3-1-2-14(8-16)12-30-21(29)25-18(9-13-4-5-13)20(28)24-17(11-26)10-15-6-7-23-19(15)27/h1-3,8,11,13,15,17-18H,4-7,9-10,12H2,(H,23,27)(H,24,28)(H,25,29)/t15-,17-,18-/m0/s1.

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

(3-fluorophenyl)methyl N-[(2S)-3-cyclopropyl-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 419.45 g/mol, XLogP of 1.43, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3-fluorophenyl)methyl N-[(2S)-3-cyclopropyl-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 164620821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).