[(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-benzhydrylpyrrolidin-2-yl)methyl]carbamate

C41H40N4O6 — CID 167031159

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-benzhydrylpyrrolidin-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-benzhydrylpyrrolidin-2-yl)methyl]carbamate (PubChem CID 167031159) has the molecular formula C41H40N4O6 and a molecular weight of 684.79 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-benzhydrylpyrrolidin-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-benzhydrylpyrrolidin-2-yl)methyl]carbamate
• PubChem CID: 167031159
• Molecular Formula: C41H40N4O6
• Molecular Weight: 684.79 g/mol
• Exact Mass: 684.29
• 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-benzhydrylpyrrolidin-2-yl)methyl]carbamate
• SMILES: CCc1c2c(nc3ccc(OC(=O)NCC4CCCN4C(c4ccccc4)c4ccccc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C41H40N4O6/c1-3-29-30-20-28(51-40(48)42-22-27-16-11-19-44(27)37(25-12-7-5-8-13-25)26-14-9-6-10-15-26)17-18-34(30)43-36-31(29)23-45-35(36)21-33-32(38(45)46)24-50-39(47)41(33,49)4-2/h5-10,12-15,17-18,20-21,27,37,49H,3-4,11,16,19,22-24H2,1-2H3,(H,42,48)/t27?,41-/m0/s1
• InChIKey: QWWUSJXCAMUBKM-BJLNODAWSA-N
• XLogP: 5.98
• TPSA: 122.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.79
LogP ≤ 5	5.98
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-benzhydrylpyrrolidin-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-benzhydrylpyrrolidin-2-yl)methyl]carbamate (CID 167031159) 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-benzhydrylpyrrolidin-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-benzhydrylpyrrolidin-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-benzhydrylpyrrolidin-2-yl)methyl]carbamate is CCc1c2c(nc3ccc(OC(=O)NCC4CCCN4C(c4ccccc4)c4ccccc4)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-benzhydrylpyrrolidin-2-yl)methyl]carbamate?

The InChIKey is QWWUSJXCAMUBKM-BJLNODAWSA-N. The full InChI is InChI=1S/C41H40N4O6/c1-3-29-30-20-28(51-40(48)42-22-27-16-11-19-44(27)37(25-12-7-5-8-13-25)26-14-9-6-10-15-26)17-18-34(30)43-36-31(29)23-45-35(36)21-33-32(38(45)46)24-50-39(47)41(33,49)4-2/h5-10,12-15,17-18,20-21,27,37,49H,3-4,11,16,19,22-24H2,1-2H3,(H,42,48)/t27?,41-/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-benzhydrylpyrrolidin-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-benzhydrylpyrrolidin-2-yl)methyl]carbamate has a molecular weight of 684.79 g/mol, XLogP of 5.98, 8 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-benzhydrylpyrrolidin-2-yl)methyl]carbamate is sourced from PubChem (CID 167031159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).