tert-butyl 3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]azetidine-1-carboxylate

C22H36N4O7 — CID 164603056

About tert-butyl 3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]azetidine-1-carboxylate

tert-butyl 3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]azetidine-1-carboxylate (PubChem CID 164603056) has the molecular formula C22H36N4O7 and a molecular weight of 468.55 g/mol. Its IUPAC name is tert-butyl 3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]azetidine-1-carboxylate
• PubChem CID: 164603056
• Molecular Formula: C22H36N4O7
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.26
• IUPAC Name: tert-butyl 3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]azetidine-1-carboxylate
• SMILES: CC(C)C[C@H](NC(=O)OC1CN(C(=O)OC(C)(C)C)C1)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O
• InChI: InChI=1S/C22H36N4O7/c1-13(2)8-17(19(29)24-15(12-27)9-14-6-7-23-18(14)28)25-20(30)32-16-10-26(11-16)21(31)33-22(3,4)5/h12-17H,6-11H2,1-5H3,(H,23,28)(H,24,29)(H,25,30)/t14-,15+,17+/m1/s1
• InChIKey: VYECSLBCPAPILQ-VYDXJSESSA-N
• XLogP: 0.96
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]azetidine-1-carboxylate (CID 164603056) is tert-butyl 3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]azetidine-1-carboxylate is CC(C)C[C@H](NC(=O)OC1CN(C(=O)OC(C)(C)C)C1)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O.

What is the InChIKey of tert-butyl 3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]azetidine-1-carboxylate?

The InChIKey is VYECSLBCPAPILQ-VYDXJSESSA-N. The full InChI is InChI=1S/C22H36N4O7/c1-13(2)8-17(19(29)24-15(12-27)9-14-6-7-23-18(14)28)25-20(30)32-16-10-26(11-16)21(31)33-22(3,4)5/h12-17H,6-11H2,1-5H3,(H,23,28)(H,24,29)(H,25,30)/t14-,15+,17+/m1/s1.

What are the key properties of tert-butyl 3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]azetidine-1-carboxylate?

tert-butyl 3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]azetidine-1-carboxylate has a molecular weight of 468.55 g/mol, XLogP of 0.96, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]azetidine-1-carboxylate is sourced from PubChem (CID 164603056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).