2-phenylethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate

C22H31N3O5 — CID 170898224

About 2-phenylethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate

2-phenylethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate (PubChem CID 170898224) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-phenylethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-phenylethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
• PubChem CID: 170898224
• Molecular Formula: C22H31N3O5
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.23
• IUPAC Name: 2-phenylethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)OCCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
• InChI: InChI=1S/C22H31N3O5/c1-15(2)12-19(25-22(29)30-11-9-16-6-4-3-5-7-16)21(28)24-18(14-26)13-17-8-10-23-20(17)27/h3-7,14-15,17-19H,8-13H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t17-,18-,19-/m0/s1
• InChIKey: YPLAIXQUFBUWEU-FHWLQOOXSA-N
• XLogP: 1.58
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	1.58
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 2-phenylethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?

The IUPAC name of 2-phenylethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate (CID 170898224) is 2-phenylethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate.

What is the SMILES notation for 2-phenylethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?

The canonical SMILES for 2-phenylethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O.

What is the InChIKey of 2-phenylethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?

The InChIKey is YPLAIXQUFBUWEU-FHWLQOOXSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-15(2)12-19(25-22(29)30-11-9-16-6-4-3-5-7-16)21(28)24-18(14-26)13-17-8-10-23-20(17)27/h3-7,14-15,17-19H,8-13H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t17-,18-,19-/m0/s1.

What are the key properties of 2-phenylethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?

2-phenylethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate has a molecular weight of 417.51 g/mol, XLogP of 1.58, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 170898224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).