tert-butyl 2-[(9R)-7-[4-(3-amino-3-methylbut-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

C28H33N5O2S — CID 146479250

About tert-butyl 2-[(9R)-7-[4-(3-amino-3-methylbut-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

tert-butyl 2-[(9R)-7-[4-(3-amino-3-methylbut-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (PubChem CID 146479250) has the molecular formula C28H33N5O2S and a molecular weight of 503.67 g/mol. Its IUPAC name is tert-butyl 2-[(9R)-7-[4-(3-amino-3-methylbut-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(9R)-7-[4-(3-amino-3-methylbut-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
• PubChem CID: 146479250
• Molecular Formula: C28H33N5O2S
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.24
• IUPAC Name: tert-butyl 2-[(9R)-7-[4-(3-amino-3-methylbut-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
• SMILES: Cc1sc2c(c1C)C(c1ccc(C#CC(C)(C)N)cc1)=N[C@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
• InChI: InChI=1S/C28H33N5O2S/c1-16-17(2)36-26-23(16)24(20-11-9-19(10-12-20)13-14-28(7,8)29)30-21(15-22(34)35-27(4,5)6)25-32-31-18(3)33(25)26/h9-12,21H,15,29H2,1-8H3/t21-/m1/s1
• InChIKey: UQBSAOUSYAQZNQ-OAQYLSRUSA-N
• XLogP: 4.97
• TPSA: 95.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(9R)-7-[4-(3-amino-3-methylbut-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

The IUPAC name of tert-butyl 2-[(9R)-7-[4-(3-amino-3-methylbut-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (CID 146479250) is tert-butyl 2-[(9R)-7-[4-(3-amino-3-methylbut-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(9R)-7-[4-(3-amino-3-methylbut-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

The canonical SMILES for tert-butyl 2-[(9R)-7-[4-(3-amino-3-methylbut-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is Cc1sc2c(c1C)C(c1ccc(C#CC(C)(C)N)cc1)=N[C@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2.

What is the InChIKey of tert-butyl 2-[(9R)-7-[4-(3-amino-3-methylbut-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

The InChIKey is UQBSAOUSYAQZNQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H33N5O2S/c1-16-17(2)36-26-23(16)24(20-11-9-19(10-12-20)13-14-28(7,8)29)30-21(15-22(34)35-27(4,5)6)25-32-31-18(3)33(25)26/h9-12,21H,15,29H2,1-8H3/t21-/m1/s1.

What are the key properties of tert-butyl 2-[(9R)-7-[4-(3-amino-3-methylbut-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?

tert-butyl 2-[(9R)-7-[4-(3-amino-3-methylbut-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate has a molecular weight of 503.67 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(9R)-7-[4-(3-amino-3-methylbut-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is sourced from PubChem (CID 146479250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).