(19R,22S,23S,27S,28R)-23-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-10-chloro-27,28-dimethyl-29,29-dioxo-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-31-one

C39H56ClN5O4S — CID 142537890

About (19R,22S,23S,27S,28R)-23-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-10-chloro-27,28-dimethyl-29,29-dioxo-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-31-one

(19R,22S,23S,27S,28R)-23-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-10-chloro-27,28-dimethyl-29,29-dioxo-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-31-one (PubChem CID 142537890) has the molecular formula C39H56ClN5O4S and a molecular weight of 726.43 g/mol. Its IUPAC name is (19R,22S,23S,27S,28R)-23-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-10-chloro-27,28-dimethyl-29,29-dioxo-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-31-one.

Molecular Properties

• Compound Name: (19R,22S,23S,27S,28R)-23-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-10-chloro-27,28-dimethyl-29,29-dioxo-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-31-one
• PubChem CID: 142537890
• Molecular Formula: C39H56ClN5O4S
• Molecular Weight: 726.43 g/mol
• Exact Mass: 725.37
• IUPAC Name: (19R,22S,23S,27S,28R)-23-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-10-chloro-27,28-dimethyl-29,29-dioxo-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-31-one
• SMILES: C[C@@H]1[C@@H](C)CCC[C@H](CN2CCN3CCNC[C@@H]3C2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C39H56ClN5O4S/c1-27-6-5-8-31(23-43-18-19-44-17-15-41-22-35(44)25-43)36-13-10-32(36)24-45-16-4-3-7-29-20-34(40)12-9-33(29)26-49-38-14-11-30(21-37(38)45)39(46)42-50(47,48)28(27)2/h9,11-12,14,20-21,27-28,31-32,35-36,41H,3-8,10,13,15-19,22-26H2,1-2H3,(H,42,46)/t27-,28+,31+,32-,35+,36-/m0/s1
• InChIKey: VYUZMCQNDXKKIW-XWXRJCFUSA-N
• XLogP: 5.56
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.43
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (19R,22S,23S,27S,28R)-23-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-10-chloro-27,28-dimethyl-29,29-dioxo-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-31-one?

The IUPAC name of (19R,22S,23S,27S,28R)-23-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-10-chloro-27,28-dimethyl-29,29-dioxo-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-31-one (CID 142537890) is (19R,22S,23S,27S,28R)-23-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-10-chloro-27,28-dimethyl-29,29-dioxo-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-31-one.

What is the SMILES notation for (19R,22S,23S,27S,28R)-23-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-10-chloro-27,28-dimethyl-29,29-dioxo-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-31-one?

The canonical SMILES for (19R,22S,23S,27S,28R)-23-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-10-chloro-27,28-dimethyl-29,29-dioxo-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-31-one is C[C@@H]1[C@@H](C)CCC[C@H](CN2CCN3CCNC[C@@H]3C2)[C@@H]2CC[C@H]2CN2CCCCc3cc(Cl)ccc3COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (19R,22S,23S,27S,28R)-23-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-10-chloro-27,28-dimethyl-29,29-dioxo-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-31-one?

The InChIKey is VYUZMCQNDXKKIW-XWXRJCFUSA-N. The full InChI is InChI=1S/C39H56ClN5O4S/c1-27-6-5-8-31(23-43-18-19-44-17-15-41-22-35(44)25-43)36-13-10-32(36)24-45-16-4-3-7-29-20-34(40)12-9-33(29)26-49-38-14-11-30(21-37(38)45)39(46)42-50(47,48)28(27)2/h9,11-12,14,20-21,27-28,31-32,35-36,41H,3-8,10,13,15-19,22-26H2,1-2H3,(H,42,46)/t27-,28+,31+,32-,35+,36-/m0/s1.

What are the key properties of (19R,22S,23S,27S,28R)-23-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-10-chloro-27,28-dimethyl-29,29-dioxo-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-31-one?

(19R,22S,23S,27S,28R)-23-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-10-chloro-27,28-dimethyl-29,29-dioxo-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-31-one has a molecular weight of 726.43 g/mol, XLogP of 5.56, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (19R,22S,23S,27S,28R)-23-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]methyl]-10-chloro-27,28-dimethyl-29,29-dioxo-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-31-one is sourced from PubChem (CID 142537890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).