tert-butyl N-[N'-[[1-[5-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methyl]carbamimidoyl]carbamate

C18H27N7O8S — CID 140665386

About tert-butyl N-[N'-[[1-[5-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[[1-[5-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methyl]carbamimidoyl]carbamate (PubChem CID 140665386) has the molecular formula C18H27N7O8S and a molecular weight of 501.52 g/mol. Its IUPAC name is tert-butyl N-[N'-[[1-[5-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methyl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[N'-[[1-[5-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methyl]carbamimidoyl]carbamate
• PubChem CID: 140665386
• Molecular Formula: C18H27N7O8S
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.16
• IUPAC Name: tert-butyl N-[N'-[[1-[5-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methyl]carbamimidoyl]carbamate
• SMILES: CC(C)(C)OC(=O)N/C(N)=N/CC1(c2nnc([C@@H]3CC[C@@H]4CN3C(=O)N4OS(=O)(=O)O)o2)CC1
• InChI: InChI=1S/C18H27N7O8S/c1-17(2,3)32-15(26)21-14(19)20-9-18(6-7-18)13-23-22-12(31-13)11-5-4-10-8-24(11)16(27)25(10)33-34(28,29)30/h10-11H,4-9H2,1-3H3,(H,28,29,30)(H3,19,20,21,26)/t10-,11+/m1/s1
• InChIKey: ZTWKGJSSRJSTFA-MNOVXSKESA-N
• XLogP: 0.62
• TPSA: 202.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[[1-[5-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methyl]carbamimidoyl]carbamate?

The IUPAC name of tert-butyl N-[N'-[[1-[5-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methyl]carbamimidoyl]carbamate (CID 140665386) is tert-butyl N-[N'-[[1-[5-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methyl]carbamimidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[N'-[[1-[5-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methyl]carbamimidoyl]carbamate?

The canonical SMILES for tert-butyl N-[N'-[[1-[5-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)N/C(N)=N/CC1(c2nnc([C@@H]3CC[C@@H]4CN3C(=O)N4OS(=O)(=O)O)o2)CC1.

What is the InChIKey of tert-butyl N-[N'-[[1-[5-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methyl]carbamimidoyl]carbamate?

The InChIKey is ZTWKGJSSRJSTFA-MNOVXSKESA-N. The full InChI is InChI=1S/C18H27N7O8S/c1-17(2,3)32-15(26)21-14(19)20-9-18(6-7-18)13-23-22-12(31-13)11-5-4-10-8-24(11)16(27)25(10)33-34(28,29)30/h10-11H,4-9H2,1-3H3,(H,28,29,30)(H3,19,20,21,26)/t10-,11+/m1/s1.

What are the key properties of tert-butyl N-[N'-[[1-[5-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methyl]carbamimidoyl]carbamate?

tert-butyl N-[N'-[[1-[5-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methyl]carbamimidoyl]carbamate has a molecular weight of 501.52 g/mol, XLogP of 0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[N'-[[1-[5-[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octan-2-yl]-1,3,4-oxadiazol-2-yl]cyclopropyl]methyl]carbamimidoyl]carbamate is sourced from PubChem (CID 140665386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).