tert-butyl [(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] carbonate;tert-butyl [(19S)-10,19-diethyl-19-[2-[2-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]oxyethyldisulfanyl]ethoxycarbonyloxy]-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] carbonate

C72H81N7O18S2 — CID 167533254

About tert-butyl [(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] carbonate;tert-butyl [(19S)-10,19-diethyl-19-[2-[2-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]oxyethyldisulfanyl]ethoxycarbonyloxy]-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] carbonate

tert-butyl [(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] carbonate;tert-butyl [(19S)-10,19-diethyl-19-[2-[2-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]oxyethyldisulfanyl]ethoxycarbonyloxy]-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] carbonate (PubChem CID 167533254) has the molecular formula C72H81N7O18S2 and a molecular weight of 1396.60 g/mol. Its IUPAC name is tert-butyl [(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] carbonate;tert-butyl [(19S)-10,19-diethyl-19-[2-[2-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]oxyethyldisulfanyl]ethoxycarbonyloxy]-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] carbonate.

Molecular Properties

• Compound Name: tert-butyl [(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] carbonate;tert-butyl [(19S)-10,19-diethyl-19-[2-[2-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]oxyethyldisulfanyl]ethoxycarbonyloxy]-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] carbonate
• PubChem CID: 167533254
• Molecular Formula: C72H81N7O18S2
• Molecular Weight: 1396.60 g/mol
• Exact Mass: 1395.51
• IUPAC Name: tert-butyl [(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] carbonate;tert-butyl [(19S)-10,19-diethyl-19-[2-[2-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]oxyethyldisulfanyl]ethoxycarbonyloxy]-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] carbonate
• SMILES: CCc1c2c(nc3ccc(OC(=O)OC(C)(C)C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)OCCSSCCOC(=O)N(C)c1ccc(N2CCN(C)CC2)cc1.CCc1c2c(nc3ccc(OC(=O)OC(C)(C)C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C45H53N5O11S2.C27H28N2O7/c1-8-31-32-24-30(59-43(55)60-44(3,4)5)14-15-36(32)46-38-33(31)26-50-37(38)25-35-34(39(50)51)27-58-40(52)45(35,9-2)61-42(54)57-21-23-63-62-22-20-56-41(53)48(7)28-10-12-29(13-11-28)49-18-16-47(6)17-19-49;1-6-15-16-10-14(35-25(32)36-26(3,4)5)8-9-20(16)28-22-17(15)12-29-21(22)11-19-18(23(29)30)13-34-24(31)27(19,33)7-2/h10-15,24-25H,8-9,16-23,26-27H2,1-7H3;8-11,33H,6-7,12-13H2,1-5H3/t45-;27-/m00/s1
• InChIKey: AGFSLRKNKNQVPP-XXMBECAVSA-N
• XLogP: 11.48
• TPSA: 285.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1396.60
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(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] carbonate;tert-butyl [(19S)-10,19-diethyl-19-[2-[2-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]oxyethyldisulfanyl]ethoxycarbonyloxy]-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] carbonate?

The IUPAC name of tert-butyl [(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] carbonate;tert-butyl [(19S)-10,19-diethyl-19-[2-[2-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]oxyethyldisulfanyl]ethoxycarbonyloxy]-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] carbonate (CID 167533254) is tert-butyl [(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] carbonate;tert-butyl [(19S)-10,19-diethyl-19-[2-[2-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]oxyethyldisulfanyl]ethoxycarbonyloxy]-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] carbonate.

What is the SMILES notation for tert-butyl [(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] carbonate;tert-butyl [(19S)-10,19-diethyl-19-[2-[2-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]oxyethyldisulfanyl]ethoxycarbonyloxy]-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] carbonate?

The canonical SMILES for tert-butyl [(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] carbonate;tert-butyl [(19S)-10,19-diethyl-19-[2-[2-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]oxyethyldisulfanyl]ethoxycarbonyloxy]-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] carbonate is CCc1c2c(nc3ccc(OC(=O)OC(C)(C)C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)OCCSSCCOC(=O)N(C)c1ccc(N2CCN(C)CC2)cc1.CCc1c2c(nc3ccc(OC(=O)OC(C)(C)C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of tert-butyl [(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] carbonate;tert-butyl [(19S)-10,19-diethyl-19-[2-[2-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]oxyethyldisulfanyl]ethoxycarbonyloxy]-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] carbonate?

The InChIKey is AGFSLRKNKNQVPP-XXMBECAVSA-N. The full InChI is InChI=1S/C45H53N5O11S2.C27H28N2O7/c1-8-31-32-24-30(59-43(55)60-44(3,4)5)14-15-36(32)46-38-33(31)26-50-37(38)25-35-34(39(50)51)27-58-40(52)45(35,9-2)61-42(54)57-21-23-63-62-22-20-56-41(53)48(7)28-10-12-29(13-11-28)49-18-16-47(6)17-19-49;1-6-15-16-10-14(35-25(32)36-26(3,4)5)8-9-20(16)28-22-17(15)12-29-21(22)11-19-18(23(29)30)13-34-24(31)27(19,33)7-2/h10-15,24-25H,8-9,16-23,26-27H2,1-7H3;8-11,33H,6-7,12-13H2,1-5H3/t45-;27-/m00/s1.

What are the key properties of tert-butyl [(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] carbonate;tert-butyl [(19S)-10,19-diethyl-19-[2-[2-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]oxyethyldisulfanyl]ethoxycarbonyloxy]-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] carbonate?

tert-butyl [(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] carbonate;tert-butyl [(19S)-10,19-diethyl-19-[2-[2-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]oxyethyldisulfanyl]ethoxycarbonyloxy]-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] carbonate has a molecular weight of 1396.60 g/mol, XLogP of 11.48, 16 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [(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] carbonate;tert-butyl [(19S)-10,19-diethyl-19-[2-[2-[methyl-[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]oxyethyldisulfanyl]ethoxycarbonyloxy]-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] carbonate is sourced from PubChem (CID 167533254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).