tert-butyl 4-[[2-chloro-4-[[(15R)-15-methyl-13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl]oxy]pyrimidin-5-yl]methyl]-3-oxopiperazine-1-carboxylate

C28H29ClN8O5S — CID 170969872

About tert-butyl 4-[[2-chloro-4-[[(15R)-15-methyl-13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl]oxy]pyrimidin-5-yl]methyl]-3-oxopiperazine-1-carboxylate

tert-butyl 4-[[2-chloro-4-[[(15R)-15-methyl-13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl]oxy]pyrimidin-5-yl]methyl]-3-oxopiperazine-1-carboxylate (PubChem CID 170969872) has the molecular formula C28H29ClN8O5S and a molecular weight of 625.11 g/mol. Its IUPAC name is tert-butyl 4-[[2-chloro-4-[[(15R)-15-methyl-13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl]oxy]pyrimidin-5-yl]methyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-chloro-4-[[(15R)-15-methyl-13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl]oxy]pyrimidin-5-yl]methyl]-3-oxopiperazine-1-carboxylate
• PubChem CID: 170969872
• Molecular Formula: C28H29ClN8O5S
• Molecular Weight: 625.11 g/mol
• Exact Mass: 624.17
• IUPAC Name: tert-butyl 4-[[2-chloro-4-[[(15R)-15-methyl-13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl]oxy]pyrimidin-5-yl]methyl]-3-oxopiperazine-1-carboxylate
• SMILES: C[C@@H]1CNc2c(sc3ccc4nc(Oc5nc(Cl)ncc5CN5CCN(C(=O)OC(C)(C)C)CC5=O)cnc4c23)C(=O)N1
• InChI: InChI=1S/C28H29ClN8O5S/c1-14-9-30-22-20-17(43-23(22)24(39)33-14)6-5-16-21(20)31-11-18(34-16)41-25-15(10-32-26(29)35-25)12-36-7-8-37(13-19(36)38)27(40)42-28(2,3)4/h5-6,10-11,14,30H,7-9,12-13H2,1-4H3,(H,33,39)/t14-/m1/s1
• InChIKey: MIAWWHWLVNYGMQ-CQSZACIVSA-N
• XLogP: 4.20
• TPSA: 151.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.11
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-chloro-4-[[(15R)-15-methyl-13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl]oxy]pyrimidin-5-yl]methyl]-3-oxopiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[2-chloro-4-[[(15R)-15-methyl-13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl]oxy]pyrimidin-5-yl]methyl]-3-oxopiperazine-1-carboxylate (CID 170969872) is tert-butyl 4-[[2-chloro-4-[[(15R)-15-methyl-13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl]oxy]pyrimidin-5-yl]methyl]-3-oxopiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[2-chloro-4-[[(15R)-15-methyl-13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl]oxy]pyrimidin-5-yl]methyl]-3-oxopiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[2-chloro-4-[[(15R)-15-methyl-13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl]oxy]pyrimidin-5-yl]methyl]-3-oxopiperazine-1-carboxylate is C[C@@H]1CNc2c(sc3ccc4nc(Oc5nc(Cl)ncc5CN5CCN(C(=O)OC(C)(C)C)CC5=O)cnc4c23)C(=O)N1.

What is the InChIKey of tert-butyl 4-[[2-chloro-4-[[(15R)-15-methyl-13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl]oxy]pyrimidin-5-yl]methyl]-3-oxopiperazine-1-carboxylate?

The InChIKey is MIAWWHWLVNYGMQ-CQSZACIVSA-N. The full InChI is InChI=1S/C28H29ClN8O5S/c1-14-9-30-22-20-17(43-23(22)24(39)33-14)6-5-16-21(20)31-11-18(34-16)41-25-15(10-32-26(29)35-25)12-36-7-8-37(13-19(36)38)27(40)42-28(2,3)4/h5-6,10-11,14,30H,7-9,12-13H2,1-4H3,(H,33,39)/t14-/m1/s1.

What are the key properties of tert-butyl 4-[[2-chloro-4-[[(15R)-15-methyl-13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl]oxy]pyrimidin-5-yl]methyl]-3-oxopiperazine-1-carboxylate?

tert-butyl 4-[[2-chloro-4-[[(15R)-15-methyl-13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl]oxy]pyrimidin-5-yl]methyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 625.11 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-chloro-4-[[(15R)-15-methyl-13-oxo-11-thia-3,6,14,17-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18)-hexaen-5-yl]oxy]pyrimidin-5-yl]methyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 170969872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).