Tert-butyl N-[2-[3-[[(3S)-3-carbamoyloxy-2-oxoazetidine-1-carbonyl]sulfamoylcarbamoyl]-2-oxoimidazolidin-1-yl]ethyl]carbamate

C₁₆H₂₅N₇O₁₀S — CID 70539679

About Tert-butyl N-[2-[3-[[(3S)-3-carbamoyloxy-2-oxoazetidine-1-carbonyl]sulfamoylcarbamoyl]-2-oxoimidazolidin-1-yl]ethyl]carbamate

Tert-butyl N-[2-[3-[[(3S)-3-carbamoyloxy-2-oxoazetidine-1-carbonyl]sulfamoylcarbamoyl]-2-oxoimidazolidin-1-yl]ethyl]carbamate (PubChem CID 70539679) has the molecular formula C₁₆H₂₅N₇O₁₀S and a molecular weight of 507.48 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[[(3S)-3-carbamoyloxy-2-oxoazetidine-1-carbonyl]sulfamoylcarbamoyl]-2-oxoimidazolidin-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[2-[3-[[(3S)-3-carbamoyloxy-2-oxoazetidine-1-carbonyl]sulfamoylcarbamoyl]-2-oxoimidazolidin-1-yl]ethyl]carbamate
• PubChem CID: 70539679
• Molecular Formula: C₁₆H₂₅N₇O₁₀S
• Molecular Weight: 507.48 g/mol
• Exact Mass: 507.14
• IUPAC Name: tert-butyl N-[2-[3-[[(3S)-3-carbamoyloxy-2-oxoazetidine-1-carbonyl]sulfamoylcarbamoyl]-2-oxoimidazolidin-1-yl]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCN1CCN(C(=O)NS(=O)(=O)NC(=O)N2C[C@H](OC(N)=O)C2=O)C1=O
• InChI: InChI=1S/C16H25N7O10S/c1-16(2,3)33-14(28)18-4-5-21-6-7-22(15(21)29)12(26)19-34(30,31)20-13(27)23-8-9(10(23)24)32-11(17)25/h9H,4-8H2,1-3H3,(H2,17,25)(H,18,28)(H,19,26)(H,20,27)/t9-/m0/s1
• InChIKey: GXPLJKLWPGKTGX-VIFPVBQESA-N
• XLogP: -1.78
• TPSA: 226.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.48
LogP ≤ 5	-1.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[2-[3-[[(3S)-3-carbamoyloxy-2-oxoazetidine-1-carbonyl]sulfamoylcarbamoyl]-2-oxoimidazolidin-1-yl]ethyl]carbamate?

The IUPAC name of Tert-butyl N-[2-[3-[[(3S)-3-carbamoyloxy-2-oxoazetidine-1-carbonyl]sulfamoylcarbamoyl]-2-oxoimidazolidin-1-yl]ethyl]carbamate (CID 70539679) is tert-butyl N-[2-[3-[[(3S)-3-carbamoyloxy-2-oxoazetidine-1-carbonyl]sulfamoylcarbamoyl]-2-oxoimidazolidin-1-yl]ethyl]carbamate.

What is the SMILES notation for Tert-butyl N-[2-[3-[[(3S)-3-carbamoyloxy-2-oxoazetidine-1-carbonyl]sulfamoylcarbamoyl]-2-oxoimidazolidin-1-yl]ethyl]carbamate?

The canonical SMILES for Tert-butyl N-[2-[3-[[(3S)-3-carbamoyloxy-2-oxoazetidine-1-carbonyl]sulfamoylcarbamoyl]-2-oxoimidazolidin-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCN1CCN(C(=O)NS(=O)(=O)NC(=O)N2C[C@H](OC(N)=O)C2=O)C1=O.

What is the InChIKey of Tert-butyl N-[2-[3-[[(3S)-3-carbamoyloxy-2-oxoazetidine-1-carbonyl]sulfamoylcarbamoyl]-2-oxoimidazolidin-1-yl]ethyl]carbamate?

The InChIKey is GXPLJKLWPGKTGX-VIFPVBQESA-N. The full InChI is InChI=1S/C16H25N7O10S/c1-16(2,3)33-14(28)18-4-5-21-6-7-22(15(21)29)12(26)19-34(30,31)20-13(27)23-8-9(10(23)24)32-11(17)25/h9H,4-8H2,1-3H3,(H2,17,25)(H,18,28)(H,19,26)(H,20,27)/t9-/m0/s1.

What are the key properties of Tert-butyl N-[2-[3-[[(3S)-3-carbamoyloxy-2-oxoazetidine-1-carbonyl]sulfamoylcarbamoyl]-2-oxoimidazolidin-1-yl]ethyl]carbamate?

Tert-butyl N-[2-[3-[[(3S)-3-carbamoyloxy-2-oxoazetidine-1-carbonyl]sulfamoylcarbamoyl]-2-oxoimidazolidin-1-yl]ethyl]carbamate has a molecular weight of 507.48 g/mol, XLogP of -1.78, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[2-[3-[[(3S)-3-carbamoyloxy-2-oxoazetidine-1-carbonyl]sulfamoylcarbamoyl]-2-oxoimidazolidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 70539679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 70539679 — identifiers, structure, computed properties (public domain)

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