benzyl N-[3,3,4-trimethyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate

C23H33N3O5 — CID 156883934

About benzyl N-[3,3,4-trimethyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate

benzyl N-[3,3,4-trimethyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate (PubChem CID 156883934) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is benzyl N-[3,3,4-trimethyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3,3,4-trimethyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
• PubChem CID: 156883934
• Molecular Formula: C23H33N3O5
• Molecular Weight: 431.53 g/mol
• Exact Mass: 431.24
• IUPAC Name: benzyl N-[3,3,4-trimethyl-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)(C)C(NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
• InChI: InChI=1S/C23H33N3O5/c1-15(2)23(3,4)19(26-22(30)31-14-16-8-6-5-7-9-16)21(29)25-18(13-27)12-17-10-11-24-20(17)28/h5-9,13,15,17-19H,10-12,14H2,1-4H3,(H,24,28)(H,25,29)(H,26,30)/t17-,18-,19?/m0/s1
• InChIKey: ZWNGZXPLPCVDRD-ADUPEVMXSA-N
• XLogP: 2.17
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.53
LogP ≤ 5	2.17
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 benzyl N-[3,3,4-trimethyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?

The IUPAC name of benzyl N-[3,3,4-trimethyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate (CID 156883934) is benzyl N-[3,3,4-trimethyl-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 benzyl N-[3,3,4-trimethyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[3,3,4-trimethyl-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)(C)C(NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O.

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

The InChIKey is ZWNGZXPLPCVDRD-ADUPEVMXSA-N. The full InChI is InChI=1S/C23H33N3O5/c1-15(2)23(3,4)19(26-22(30)31-14-16-8-6-5-7-9-16)21(29)25-18(13-27)12-17-10-11-24-20(17)28/h5-9,13,15,17-19H,10-12,14H2,1-4H3,(H,24,28)(H,25,29)(H,26,30)/t17-,18-,19?/m0/s1.

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

benzyl N-[3,3,4-trimethyl-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 431.53 g/mol, XLogP of 2.17, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3,3,4-trimethyl-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 156883934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).