[(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] 1-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]-2,3,4a,5,8,8a-hexahydrodithiino[4,5-b]pyrazine-4-carboxylate

C38H44N6O8S2 — CID 174296618

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] 1-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]-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] 1-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]-2,3,4a,5,8,8a-hexahydrodithiino[4,5-b]pyrazine-4-carboxylate (PubChem CID 174296618) has the molecular formula C38H44N6O8S2 and a molecular weight of 776.94 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] 1-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]-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] 1-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]-2,3,4a,5,8,8a-hexahydrodithiino[4,5-b]pyrazine-4-carboxylate
• PubChem CID: 174296618
• Molecular Formula: C38H44N6O8S2
• Molecular Weight: 776.94 g/mol
• Exact Mass: 776.27
• 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] 1-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]-2,3,4a,5,8,8a-hexahydrodithiino[4,5-b]pyrazine-4-carboxylate
• SMILES: CCc1c2c(nc3ccc(OC(=O)N4CCN(C(=O)CCC(=O)N5CCN(C)CC5)C5CSSCC54)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C38H44N6O8S2/c1-4-23-24-16-22(6-7-28(24)39-34-25(23)18-44-29(34)17-27-26(35(44)47)19-51-36(48)38(27,50)5-2)52-37(49)43-15-14-42(30-20-53-54-21-31(30)43)33(46)9-8-32(45)41-12-10-40(3)11-13-41/h6-7,16-17,30-31,50H,4-5,8-15,18-21H2,1-3H3/t30?,31?,38-/m0/s1
• InChIKey: CPTYWPVVLXVKKY-XFYOYBLZSA-N
• XLogP: 2.97
• TPSA: 154.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.94
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', '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] 1-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]-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] 1-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]-2,3,4a,5,8,8a-hexahydrodithiino[4,5-b]pyrazine-4-carboxylate (CID 174296618) 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] 1-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]-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] 1-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]-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] 1-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]-2,3,4a,5,8,8a-hexahydrodithiino[4,5-b]pyrazine-4-carboxylate is CCc1c2c(nc3ccc(OC(=O)N4CCN(C(=O)CCC(=O)N5CCN(C)CC5)C5CSSCC54)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] 1-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]-2,3,4a,5,8,8a-hexahydrodithiino[4,5-b]pyrazine-4-carboxylate?

The InChIKey is CPTYWPVVLXVKKY-XFYOYBLZSA-N. The full InChI is InChI=1S/C38H44N6O8S2/c1-4-23-24-16-22(6-7-28(24)39-34-25(23)18-44-29(34)17-27-26(35(44)47)19-51-36(48)38(27,50)5-2)52-37(49)43-15-14-42(30-20-53-54-21-31(30)43)33(46)9-8-32(45)41-12-10-40(3)11-13-41/h6-7,16-17,30-31,50H,4-5,8-15,18-21H2,1-3H3/t30?,31?,38-/m0/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] 1-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]-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] 1-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]-2,3,4a,5,8,8a-hexahydrodithiino[4,5-b]pyrazine-4-carboxylate has a molecular weight of 776.94 g/mol, XLogP of 2.97, 6 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] 1-[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]-2,3,4a,5,8,8a-hexahydrodithiino[4,5-b]pyrazine-4-carboxylate is sourced from PubChem (CID 174296618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).