[(19S)-10,19-diethyl-19-[2-(2-formamidoethoxy)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] 4-piperidin-1-ylpiperidine-1-carboxylate

C39H47N5O10 — CID 90273762

About [(19S)-10,19-diethyl-19-[2-(2-formamidoethoxy)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] 4-piperidin-1-ylpiperidine-1-carboxylate

[(19S)-10,19-diethyl-19-[2-(2-formamidoethoxy)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] 4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 90273762) has the molecular formula C39H47N5O10 and a molecular weight of 745.83 g/mol. Its IUPAC name is [(19S)-10,19-diethyl-19-[2-(2-formamidoethoxy)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] 4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(19S)-10,19-diethyl-19-[2-(2-formamidoethoxy)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] 4-piperidin-1-ylpiperidine-1-carboxylate
• PubChem CID: 90273762
• Molecular Formula: C39H47N5O10
• Molecular Weight: 745.83 g/mol
• Exact Mass: 745.33
• IUPAC Name: [(19S)-10,19-diethyl-19-[2-(2-formamidoethoxy)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] 4-piperidin-1-ylpiperidine-1-carboxylate
• SMILES: CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)OCCOCCNC=O
• InChI: InChI=1S/C39H47N5O10/c1-3-27-28-20-26(53-37(48)43-15-10-25(11-16-43)42-13-6-5-7-14-42)8-9-32(28)41-34-29(27)22-44-33(34)21-31-30(35(44)46)23-52-36(47)39(31,4-2)54-38(49)51-19-18-50-17-12-40-24-45/h8-9,20-21,24-25H,3-7,10-19,22-23H2,1-2H3,(H,40,45)/t39-/m0/s1
• InChIKey: XGNPLALILYOKJG-KDXMTYKHSA-N
• XLogP: 4.01
• TPSA: 167.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.83
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(19S)-10,19-diethyl-19-[2-(2-formamidoethoxy)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] 4-piperidin-1-ylpiperidine-1-carboxylate?

The IUPAC name of [(19S)-10,19-diethyl-19-[2-(2-formamidoethoxy)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] 4-piperidin-1-ylpiperidine-1-carboxylate (CID 90273762) is [(19S)-10,19-diethyl-19-[2-(2-formamidoethoxy)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] 4-piperidin-1-ylpiperidine-1-carboxylate.

What is the SMILES notation for [(19S)-10,19-diethyl-19-[2-(2-formamidoethoxy)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] 4-piperidin-1-ylpiperidine-1-carboxylate?

The canonical SMILES for [(19S)-10,19-diethyl-19-[2-(2-formamidoethoxy)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] 4-piperidin-1-ylpiperidine-1-carboxylate is CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)OCCOCCNC=O.

What is the InChIKey of [(19S)-10,19-diethyl-19-[2-(2-formamidoethoxy)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] 4-piperidin-1-ylpiperidine-1-carboxylate?

The InChIKey is XGNPLALILYOKJG-KDXMTYKHSA-N. The full InChI is InChI=1S/C39H47N5O10/c1-3-27-28-20-26(53-37(48)43-15-10-25(11-16-43)42-13-6-5-7-14-42)8-9-32(28)41-34-29(27)22-44-33(34)21-31-30(35(44)46)23-52-36(47)39(31,4-2)54-38(49)51-19-18-50-17-12-40-24-45/h8-9,20-21,24-25H,3-7,10-19,22-23H2,1-2H3,(H,40,45)/t39-/m0/s1.

What are the key properties of [(19S)-10,19-diethyl-19-[2-(2-formamidoethoxy)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] 4-piperidin-1-ylpiperidine-1-carboxylate?

[(19S)-10,19-diethyl-19-[2-(2-formamidoethoxy)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] 4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 745.83 g/mol, XLogP of 4.01, 12 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-[2-(2-formamidoethoxy)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] 4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 90273762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).