tert-butyl (9aR)-8-[[(19R,22S,23S,28R)-10-chloro-28-methyl-27-methylidene-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-23-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate

C44H62ClN5O6S — CID 142537779

About tert-butyl (9aR)-8-[[(19R,22S,23S,28R)-10-chloro-28-methyl-27-methylidene-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-23-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate

tert-butyl (9aR)-8-[[(19R,22S,23S,28R)-10-chloro-28-methyl-27-methylidene-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-23-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate (PubChem CID 142537779) has the molecular formula C44H62ClN5O6S and a molecular weight of 824.53 g/mol. Its IUPAC name is tert-butyl (9aR)-8-[[(19R,22S,23S,28R)-10-chloro-28-methyl-27-methylidene-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-23-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (9aR)-8-[[(19R,22S,23S,28R)-10-chloro-28-methyl-27-methylidene-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-23-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
• PubChem CID: 142537779
• Molecular Formula: C44H62ClN5O6S
• Molecular Weight: 824.53 g/mol
• Exact Mass: 823.41
• IUPAC Name: tert-butyl (9aR)-8-[[(19R,22S,23S,28R)-10-chloro-28-methyl-27-methylidene-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-23-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
• SMILES: C=C1CCC[C@H](CN2CCN3CCN(C(=O)OC(C)(C)C)C[C@H]3C2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS(=O)(=O)[C@@H]1C
• InChI: InChI=1S/C44H62ClN5O6S/c1-30-9-8-11-34(25-47-19-20-48-21-22-50(28-38(48)27-47)43(52)56-44(3,4)5)39-16-13-35(39)26-49-18-7-6-10-32-23-37(45)15-12-36(32)29-55-41-17-14-33(24-40(41)49)42(51)46-57(53,54)31(30)2/h12,14-15,17,23-24,31,34-35,38-39H,1,6-11,13,16,18-22,25-29H2,2-5H3,(H,46,51)/t31-,34-,35+,38-,39+/m1/s1
• InChIKey: UQOYMWKVDBPXJR-JXLVWNDXSA-N
• XLogP: 7.13
• TPSA: 111.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.53
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (9aR)-8-[[(19R,22S,23S,28R)-10-chloro-28-methyl-27-methylidene-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-23-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate?

The IUPAC name of tert-butyl (9aR)-8-[[(19R,22S,23S,28R)-10-chloro-28-methyl-27-methylidene-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-23-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate (CID 142537779) is tert-butyl (9aR)-8-[[(19R,22S,23S,28R)-10-chloro-28-methyl-27-methylidene-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-23-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate.

What is the SMILES notation for tert-butyl (9aR)-8-[[(19R,22S,23S,28R)-10-chloro-28-methyl-27-methylidene-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-23-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate?

The canonical SMILES for tert-butyl (9aR)-8-[[(19R,22S,23S,28R)-10-chloro-28-methyl-27-methylidene-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-23-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate is C=C1CCC[C@H](CN2CCN3CCN(C(=O)OC(C)(C)C)C[C@H]3C2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS(=O)(=O)[C@@H]1C.

What is the InChIKey of tert-butyl (9aR)-8-[[(19R,22S,23S,28R)-10-chloro-28-methyl-27-methylidene-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-23-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate?

The InChIKey is UQOYMWKVDBPXJR-JXLVWNDXSA-N. The full InChI is InChI=1S/C44H62ClN5O6S/c1-30-9-8-11-34(25-47-19-20-48-21-22-50(28-38(48)27-47)43(52)56-44(3,4)5)39-16-13-35(39)26-49-18-7-6-10-32-23-37(45)15-12-36(32)29-55-41-17-14-33(24-40(41)49)42(51)46-57(53,54)31(30)2/h12,14-15,17,23-24,31,34-35,38-39H,1,6-11,13,16,18-22,25-29H2,2-5H3,(H,46,51)/t31-,34-,35+,38-,39+/m1/s1.

What are the key properties of tert-butyl (9aR)-8-[[(19R,22S,23S,28R)-10-chloro-28-methyl-27-methylidene-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-23-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate?

tert-butyl (9aR)-8-[[(19R,22S,23S,28R)-10-chloro-28-methyl-27-methylidene-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-23-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate has a molecular weight of 824.53 g/mol, XLogP of 7.13, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (9aR)-8-[[(19R,22S,23S,28R)-10-chloro-28-methyl-27-methylidene-29,29,31-trioxo-5-oxa-29λ6-thia-17,30-diazapentacyclo[15.14.2.04,33.07,12.019,22]tritriaconta-1(32),2,4(33),7(12),8,10-hexaen-23-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 142537779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).