2-[[(12R)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-benzhydrylacetamide

C27H28N4O2S2 — CID 1305765

About 2-[[(12R)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-benzhydrylacetamide

2-[[(12R)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-benzhydrylacetamide (PubChem CID 1305765) has the molecular formula C27H28N4O2S2 and a molecular weight of 504.68 g/mol. Its IUPAC name is 2-[[(12R)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-benzhydrylacetamide.

Molecular Properties

• Compound Name: 2-[[(12R)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-benzhydrylacetamide
• PubChem CID: 1305765
• Molecular Formula: C27H28N4O2S2
• Molecular Weight: 504.68 g/mol
• Exact Mass: 504.17
• IUPAC Name: 2-[[(12R)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-benzhydrylacetamide
• SMILES: CC(C)[C@H]1Cc2c(sc3nc(SCC(=O)NC(c4ccccc4)c4ccccc4)nc(N)c23)CO1
• InChI: InChI=1S/C27H28N4O2S2/c1-16(2)20-13-19-21(14-33-20)35-26-23(19)25(28)30-27(31-26)34-15-22(32)29-24(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16,20,24H,13-15H2,1-2H3,(H,29,32)(H2,28,30,31)/t20-/m1/s1
• InChIKey: BDGILUSDPXNANC-HXUWFJFHSA-N
• XLogP: 5.37
• TPSA: 90.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(12R)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-benzhydrylacetamide?

The IUPAC name of 2-[[(12R)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-benzhydrylacetamide (CID 1305765) is 2-[[(12R)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-benzhydrylacetamide.

What is the SMILES notation for 2-[[(12R)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-benzhydrylacetamide?

The canonical SMILES for 2-[[(12R)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-benzhydrylacetamide is CC(C)[C@H]1Cc2c(sc3nc(SCC(=O)NC(c4ccccc4)c4ccccc4)nc(N)c23)CO1.

What is the InChIKey of 2-[[(12R)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-benzhydrylacetamide?

The InChIKey is BDGILUSDPXNANC-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H28N4O2S2/c1-16(2)20-13-19-21(14-33-20)35-26-23(19)25(28)30-27(31-26)34-15-22(32)29-24(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16,20,24H,13-15H2,1-2H3,(H,29,32)(H2,28,30,31)/t20-/m1/s1.

What are the key properties of 2-[[(12R)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-benzhydrylacetamide?

2-[[(12R)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-benzhydrylacetamide has a molecular weight of 504.68 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(12R)-3-amino-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl]sulfanyl]-N-benzhydrylacetamide is sourced from PubChem (CID 1305765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).