tert-butyl 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]pyrazine-2-carboxylate

C29H30N6O4S — CID 156821999

About tert-butyl 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]pyrazine-2-carboxylate

tert-butyl 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]pyrazine-2-carboxylate (PubChem CID 156821999) has the molecular formula C29H30N6O4S and a molecular weight of 558.66 g/mol. Its IUPAC name is tert-butyl 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]pyrazine-2-carboxylate
• PubChem CID: 156821999
• Molecular Formula: C29H30N6O4S
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.20
• IUPAC Name: tert-butyl 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]pyrazine-2-carboxylate
• SMILES: COC(=O)C[C@@H]1N=C(c2ccc(-c3cnc(C(=O)OC(C)(C)C)cn3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
• InChI: InChI=1S/C29H30N6O4S/c1-15-16(2)40-27-24(15)25(32-20(12-23(36)38-7)26-34-33-17(3)35(26)27)19-10-8-18(9-11-19)21-13-31-22(14-30-21)28(37)39-29(4,5)6/h8-11,13-14,20H,12H2,1-7H3/t20-/m0/s1
• InChIKey: BRNWJNVGWFKBBK-FQEVSTJZSA-N
• XLogP: 5.12
• TPSA: 121.45 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]pyrazine-2-carboxylate?

The IUPAC name of tert-butyl 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]pyrazine-2-carboxylate (CID 156821999) is tert-butyl 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]pyrazine-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]pyrazine-2-carboxylate?

The canonical SMILES for tert-butyl 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]pyrazine-2-carboxylate is COC(=O)C[C@@H]1N=C(c2ccc(-c3cnc(C(=O)OC(C)(C)C)cn3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.

What is the InChIKey of tert-butyl 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]pyrazine-2-carboxylate?

The InChIKey is BRNWJNVGWFKBBK-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H30N6O4S/c1-15-16(2)40-27-24(15)25(32-20(12-23(36)38-7)26-34-33-17(3)35(26)27)19-10-8-18(9-11-19)21-13-31-22(14-30-21)28(37)39-29(4,5)6/h8-11,13-14,20H,12H2,1-7H3/t20-/m0/s1.

What are the key properties of tert-butyl 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]pyrazine-2-carboxylate?

tert-butyl 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]pyrazine-2-carboxylate has a molecular weight of 558.66 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[4-[(9S)-9-(2-methoxy-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]pyrazine-2-carboxylate is sourced from PubChem (CID 156821999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).