[(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-hexaen-7-yl] 1-benzhydrylpyrrolidine-2-carboxylate

C40H39N3O6 — CID 167031141

IUPAC[(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-hexaen-7-yl] 1-benzhydrylpyrrolidine-2-carboxylate
SMILESCCc1c2c(nc3ccc(OC(=O)C4CCCN4C(c4ccccc4)c4ccccc4)cc13)C1=CC3C(COC(=O)[C@]3(O)CC)C(=O)N1C2
InChIInChI=1S/C40H39N3O6/c1-3-27-28-20-26(49-38(45)33-16-11-19-42(33)36(24-12-7-5-8-13-24)25-14-9-6-10-15-25)17-18-32(28)41-35-29(27)22-43-34(35)21-31-30(37(43)44)23-48-39(46)40(31,47)4-2/h5-10,12-15,17-18,20-21,30-31,33,36,47H,3-4,11,16,19,22-23H2,1-2H3/t30?,31?,33?,40-/m0/s1
InChIKeyWZDRSLHWVPAWPU-OKAVMBCVSA-N
MW657.77 g/mol
LogP5.58
Rot. Bonds7

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-hexaen-7-yl] 1-benzhydrylpyrrolidine-2-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-hexaen-7-yl] 1-benzhydrylpyrrolidine-2-carboxylate (PubChem CID 167031141) has the molecular formula C40H39N3O6 and a molecular weight of 657.77 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-hexaen-7-yl] 1-benzhydrylpyrrolidine-2-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-hexaen-7-yl] 1-benzhydrylpyrrolidine-2-carboxylate
PubChem CID167031141
Molecular FormulaC40H39N3O6
Molecular Weight657.77 g/mol
Exact Mass657.28
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-hexaen-7-yl] 1-benzhydrylpyrrolidine-2-carboxylate
SMILESCCc1c2c(nc3ccc(OC(=O)C4CCCN4C(c4ccccc4)c4ccccc4)cc13)C1=CC3C(COC(=O)[C@]3(O)CC)C(=O)N1C2
InChIInChI=1S/C40H39N3O6/c1-3-27-28-20-26(49-38(45)33-16-11-19-42(33)36(24-12-7-5-8-13-24)25-14-9-6-10-15-25)17-18-32(28)41-35-29(27)22-43-34(35)21-31-30(37(43)44)23-48-39(46)40(31,47)4-2/h5-10,12-15,17-18,20-21,30-31,33,36,47H,3-4,11,16,19,22-23H2,1-2H3/t30?,31?,33?,40-/m0/s1
InChIKeyWZDRSLHWVPAWPU-OKAVMBCVSA-N
XLogP5.58
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.77
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(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-hexaen-7-yl] 1-benzhydrylpyrrolidine-2-carboxylate with MolForge

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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-hexaen-7-yl] 1-benzhydrylpyrrolidine-2-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-hexaen-7-yl] 1-benzhydrylpyrrolidine-2-carboxylate (CID 167031141) 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-hexaen-7-yl] 1-benzhydrylpyrrolidine-2-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-hexaen-7-yl] 1-benzhydrylpyrrolidine-2-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-hexaen-7-yl] 1-benzhydrylpyrrolidine-2-carboxylate is CCc1c2c(nc3ccc(OC(=O)C4CCCN4C(c4ccccc4)c4ccccc4)cc13)C1=CC3C(COC(=O)[C@]3(O)CC)C(=O)N1C2.
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-hexaen-7-yl] 1-benzhydrylpyrrolidine-2-carboxylate?
The InChIKey is WZDRSLHWVPAWPU-OKAVMBCVSA-N. The full InChI is InChI=1S/C40H39N3O6/c1-3-27-28-20-26(49-38(45)33-16-11-19-42(33)36(24-12-7-5-8-13-24)25-14-9-6-10-15-25)17-18-32(28)41-35-29(27)22-43-34(35)21-31-30(37(43)44)23-48-39(46)40(31,47)4-2/h5-10,12-15,17-18,20-21,30-31,33,36,47H,3-4,11,16,19,22-23H2,1-2H3/t30?,31?,33?,40-/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-hexaen-7-yl] 1-benzhydrylpyrrolidine-2-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-hexaen-7-yl] 1-benzhydrylpyrrolidine-2-carboxylate has a molecular weight of 657.77 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-hexaen-7-yl] 1-benzhydrylpyrrolidine-2-carboxylate is sourced from PubChem (CID 167031141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).