[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (4aS,8aS)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2,3,4a,5,8,8a-hexahydrodithiino[4,5-b]pyrazine-4-carboxylate

C39H41N5O9S2 — CID 176870260

About [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (4aS,8aS)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2,3,4a,5,8,8a-hexahydrodithiino[4,5-b]pyrazine-4-carboxylate

[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (4aS,8aS)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2,3,4a,5,8,8a-hexahydrodithiino[4,5-b]pyrazine-4-carboxylate (PubChem CID 176870260) has the molecular formula C39H41N5O9S2 and a molecular weight of 787.92 g/mol. Its IUPAC name is [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (4aS,8aS)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2,3,4a,5,8,8a-hexahydrodithiino[4,5-b]pyrazine-4-carboxylate.

Molecular Properties

• Compound Name: [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (4aS,8aS)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2,3,4a,5,8,8a-hexahydrodithiino[4,5-b]pyrazine-4-carboxylate
• PubChem CID: 176870260
• Molecular Formula: C39H41N5O9S2
• Molecular Weight: 787.92 g/mol
• Exact Mass: 787.23
• IUPAC Name: [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (4aS,8aS)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2,3,4a,5,8,8a-hexahydrodithiino[4,5-b]pyrazine-4-carboxylate
• SMILES: CCc1c2c(nc3ccc(OC(=O)N4CCN(C(=O)CCCCCN5C(=O)C=CC5=O)[C@@H]5CSSC[C@H]54)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C39H41N5O9S2/c1-3-23-24-16-22(9-10-28(24)40-35-25(23)18-44-29(35)17-27-26(36(44)48)19-52-37(49)39(27,51)4-2)53-38(50)42-15-14-41(30-20-54-55-21-31(30)42)32(45)8-6-5-7-13-43-33(46)11-12-34(43)47/h9-12,16-17,30-31,51H,3-8,13-15,18-21H2,1-2H3/t30-,31-,39+/m1/s1
• InChIKey: PSEIXFBVNRFCMR-CKIFNATCSA-N
• XLogP: 3.90
• TPSA: 168.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.92
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (4aS,8aS)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2,3,4a,5,8,8a-hexahydrodithiino[4,5-b]pyrazine-4-carboxylate?

The IUPAC name of [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (4aS,8aS)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2,3,4a,5,8,8a-hexahydrodithiino[4,5-b]pyrazine-4-carboxylate (CID 176870260) is [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (4aS,8aS)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2,3,4a,5,8,8a-hexahydrodithiino[4,5-b]pyrazine-4-carboxylate.

What is the SMILES notation for [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (4aS,8aS)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2,3,4a,5,8,8a-hexahydrodithiino[4,5-b]pyrazine-4-carboxylate?

The canonical SMILES for [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (4aS,8aS)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2,3,4a,5,8,8a-hexahydrodithiino[4,5-b]pyrazine-4-carboxylate is CCc1c2c(nc3ccc(OC(=O)N4CCN(C(=O)CCCCCN5C(=O)C=CC5=O)[C@@H]5CSSC[C@H]54)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (4aS,8aS)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2,3,4a,5,8,8a-hexahydrodithiino[4,5-b]pyrazine-4-carboxylate?

The InChIKey is PSEIXFBVNRFCMR-CKIFNATCSA-N. The full InChI is InChI=1S/C39H41N5O9S2/c1-3-23-24-16-22(9-10-28(24)40-35-25(23)18-44-29(35)17-27-26(36(44)48)19-52-37(49)39(27,51)4-2)53-38(50)42-15-14-41(30-20-54-55-21-31(30)42)32(45)8-6-5-7-13-43-33(46)11-12-34(43)47/h9-12,16-17,30-31,51H,3-8,13-15,18-21H2,1-2H3/t30-,31-,39+/m1/s1.

What are the key properties of [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (4aS,8aS)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2,3,4a,5,8,8a-hexahydrodithiino[4,5-b]pyrazine-4-carboxylate?

[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (4aS,8aS)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2,3,4a,5,8,8a-hexahydrodithiino[4,5-b]pyrazine-4-carboxylate has a molecular weight of 787.92 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] (4aS,8aS)-1-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]-2,3,4a,5,8,8a-hexahydrodithiino[4,5-b]pyrazine-4-carboxylate is sourced from PubChem (CID 176870260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).