tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate

C29H40N6O6 — CID 171513641

About tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate

tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate (PubChem CID 171513641) has the molecular formula C29H40N6O6 and a molecular weight of 568.68 g/mol. Its IUPAC name is tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate
• PubChem CID: 171513641
• Molecular Formula: C29H40N6O6
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.30
• IUPAC Name: tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate
• SMILES: CC(C)(C)OC(=O)C1CCc2c(N3CCN(C(=O)OC(C)(C)C)[C@H]4CC[C@@H]43)c(=O)n3nc(C4=CCOCC4)nc3n21
• InChI: InChI=1S/C29H40N6O6/c1-28(2,3)40-25(37)21-10-9-20-22(32-13-14-33(19-8-7-18(19)32)27(38)41-29(4,5)6)24(36)35-26(34(20)21)30-23(31-35)17-11-15-39-16-12-17/h11,18-19,21H,7-10,12-16H2,1-6H3/t18-,19-,21?/m0/s1
• InChIKey: YQUCNEDCYUDJHJ-CHEUHSMRSA-N
• XLogP: 3.11
• TPSA: 120.50 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate?

The IUPAC name of tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate (CID 171513641) is tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate.

What is the SMILES notation for tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate?

The canonical SMILES for tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate is CC(C)(C)OC(=O)C1CCc2c(N3CCN(C(=O)OC(C)(C)C)[C@H]4CC[C@@H]43)c(=O)n3nc(C4=CCOCC4)nc3n21.

What is the InChIKey of tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate?

The InChIKey is YQUCNEDCYUDJHJ-CHEUHSMRSA-N. The full InChI is InChI=1S/C29H40N6O6/c1-28(2,3)40-25(37)21-10-9-20-22(32-13-14-33(19-8-7-18(19)32)27(38)41-29(4,5)6)24(36)35-26(34(20)21)30-23(31-35)17-11-15-39-16-12-17/h11,18-19,21H,7-10,12-16H2,1-6H3/t18-,19-,21?/m0/s1.

What are the key properties of tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate?

tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate has a molecular weight of 568.68 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate is sourced from PubChem (CID 171513641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).