[(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] N-[(1-benzylpyrrolidin-2-yl)methyl]carbamate

C35H36N4O6 — CID 175923048

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] N-[(1-benzylpyrrolidin-2-yl)methyl]carbamate

[(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] N-[(1-benzylpyrrolidin-2-yl)methyl]carbamate (PubChem CID 175923048) has the molecular formula C35H36N4O6 and a molecular weight of 608.70 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] N-[(1-benzylpyrrolidin-2-yl)methyl]carbamate.

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] N-[(1-benzylpyrrolidin-2-yl)methyl]carbamate
• PubChem CID: 175923048
• Molecular Formula: C35H36N4O6
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.26
• 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] N-[(1-benzylpyrrolidin-2-yl)methyl]carbamate
• SMILES: CCc1c2c(nc3ccc(OC(=O)NCC4CCCN4Cc4ccccc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C35H36N4O6/c1-3-24-25-15-23(45-34(42)36-17-22-11-8-14-38(22)18-21-9-6-5-7-10-21)12-13-29(25)37-31-26(24)19-39-30(31)16-28-27(32(39)40)20-44-33(41)35(28,43)4-2/h5-7,9-10,12-13,15-16,22,43H,3-4,8,11,14,17-20H2,1-2H3,(H,36,42)/t22?,35-/m0/s1
• InChIKey: AELKAZPUVYHDCE-GMWIBYQJSA-N
• XLogP: 4.39
• TPSA: 122.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.70
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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] N-[(1-benzylpyrrolidin-2-yl)methyl]carbamate?

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] N-[(1-benzylpyrrolidin-2-yl)methyl]carbamate (CID 175923048) 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] N-[(1-benzylpyrrolidin-2-yl)methyl]carbamate.

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] N-[(1-benzylpyrrolidin-2-yl)methyl]carbamate?

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] N-[(1-benzylpyrrolidin-2-yl)methyl]carbamate is CCc1c2c(nc3ccc(OC(=O)NCC4CCCN4Cc4ccccc4)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] N-[(1-benzylpyrrolidin-2-yl)methyl]carbamate?

The InChIKey is AELKAZPUVYHDCE-GMWIBYQJSA-N. The full InChI is InChI=1S/C35H36N4O6/c1-3-24-25-15-23(45-34(42)36-17-22-11-8-14-38(22)18-21-9-6-5-7-10-21)12-13-29(25)37-31-26(24)19-39-30(31)16-28-27(32(39)40)20-44-33(41)35(28,43)4-2/h5-7,9-10,12-13,15-16,22,43H,3-4,8,11,14,17-20H2,1-2H3,(H,36,42)/t22?,35-/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] N-[(1-benzylpyrrolidin-2-yl)methyl]carbamate?

[(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] N-[(1-benzylpyrrolidin-2-yl)methyl]carbamate has a molecular weight of 608.70 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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] N-[(1-benzylpyrrolidin-2-yl)methyl]carbamate is sourced from PubChem (CID 175923048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).