tert-butyl N-[(2S,6R)-2-[bis[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]carbamoyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carbamate

C23H35N9O6S — CID 169080292

About tert-butyl N-[(2S,6R)-2-[bis[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]carbamoyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carbamate

tert-butyl N-[(2S,6R)-2-[bis[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]carbamoyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carbamate (PubChem CID 169080292) has the molecular formula C23H35N9O6S and a molecular weight of 565.66 g/mol. Its IUPAC name is tert-butyl N-[(2S,6R)-2-[bis[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]carbamoyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,6R)-2-[bis[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]carbamoyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carbamate
• PubChem CID: 169080292
• Molecular Formula: C23H35N9O6S
• Molecular Weight: 565.66 g/mol
• Exact Mass: 565.24
• IUPAC Name: tert-butyl N-[(2S,6R)-2-[bis[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]carbamoyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1C(=O)N2C1SC(C)(C)[C@@H]2C(=O)N(CCn1cc(CO)nn1)CCn1cc(CO)nn1
• InChI: InChI=1S/C23H35N9O6S/c1-22(2,3)38-21(37)24-16-18(35)32-17(23(4,5)39-20(16)32)19(36)29(6-8-30-10-14(12-33)25-27-30)7-9-31-11-15(13-34)26-28-31/h10-11,16-17,20,33-34H,6-9,12-13H2,1-5H3,(H,24,37)/t16-,17+,20?/m1/s1
• InChIKey: PIDLULSFQNJFPT-LIHHCBPRSA-N
• XLogP: -0.66
• TPSA: 180.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.66
LogP ≤ 5	-0.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,6R)-2-[bis[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]carbamoyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,6R)-2-[bis[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]carbamoyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carbamate (CID 169080292) is tert-butyl N-[(2S,6R)-2-[bis[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]carbamoyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,6R)-2-[bis[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]carbamoyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,6R)-2-[bis[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]carbamoyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1C(=O)N2C1SC(C)(C)[C@@H]2C(=O)N(CCn1cc(CO)nn1)CCn1cc(CO)nn1.

What is the InChIKey of tert-butyl N-[(2S,6R)-2-[bis[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]carbamoyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carbamate?

The InChIKey is PIDLULSFQNJFPT-LIHHCBPRSA-N. The full InChI is InChI=1S/C23H35N9O6S/c1-22(2,3)38-21(37)24-16-18(35)32-17(23(4,5)39-20(16)32)19(36)29(6-8-30-10-14(12-33)25-27-30)7-9-31-11-15(13-34)26-28-31/h10-11,16-17,20,33-34H,6-9,12-13H2,1-5H3,(H,24,37)/t16-,17+,20?/m1/s1.

What are the key properties of tert-butyl N-[(2S,6R)-2-[bis[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]carbamoyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carbamate?

tert-butyl N-[(2S,6R)-2-[bis[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]carbamoyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carbamate has a molecular weight of 565.66 g/mol, XLogP of -0.66, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,6R)-2-[bis[2-[4-(hydroxymethyl)triazol-1-yl]ethyl]carbamoyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]carbamate is sourced from PubChem (CID 169080292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).