[(1R,2S,12R,16S)-2-benzyl-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-5,13,15-trioxo-14-phenyl-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate

C43H43N5O6 — CID 11948962

IUPAC[(1R,2S,12R,16S)-2-benzyl-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-5,13,15-trioxo-14-phenyl-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate
SMILESCCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CCc3c[nH]c4ccccc34)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C43H43N5O6/c1-4-30-32-21-22-33-35(38(50)47(37(33)49)29-17-11-8-12-18-29)36(32)43(25-27-15-9-7-10-16-27)40(44-24-23-28-26-45-34-20-14-13-19-31(28)34)54-42(52)48(43)39(30)53-41(51)46(5-2)6-3/h7-21,26,33,35-36,45H,4-6,22-25H2,1-3H3/b44-40-/t33-,35-,36+,43+/m1/s1
InChIKeyURTMDESFSGDVHF-SXKHOHEPSA-N
MW725.85 g/mol
LogP7.41
Rot. Bonds10

About [(1R,2S,12R,16S)-2-benzyl-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-5,13,15-trioxo-14-phenyl-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate

[(1R,2S,12R,16S)-2-benzyl-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-5,13,15-trioxo-14-phenyl-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate (PubChem CID 11948962) has the molecular formula C43H43N5O6 and a molecular weight of 725.85 g/mol. Its IUPAC name is [(1R,2S,12R,16S)-2-benzyl-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-5,13,15-trioxo-14-phenyl-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[(1R,2S,12R,16S)-2-benzyl-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-5,13,15-trioxo-14-phenyl-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate
PubChem CID11948962
Molecular FormulaC43H43N5O6
Molecular Weight725.85 g/mol
Exact Mass725.32
IUPAC Name[(1R,2S,12R,16S)-2-benzyl-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-5,13,15-trioxo-14-phenyl-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate
SMILESCCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CCc3c[nH]c4ccccc34)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C43H43N5O6/c1-4-30-32-21-22-33-35(38(50)47(37(33)49)29-17-11-8-12-18-29)36(32)43(25-27-15-9-7-10-16-27)40(44-24-23-28-26-45-34-20-14-13-19-31(28)34)54-42(52)48(43)39(30)53-41(51)46(5-2)6-3/h7-21,26,33,35-36,45H,4-6,22-25H2,1-3H3/b44-40-/t33-,35-,36+,43+/m1/s1
InChIKeyURTMDESFSGDVHF-SXKHOHEPSA-N
XLogP7.41
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.85
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(1R,2S,12R,16S)-2-benzyl-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-5,13,15-trioxo-14-phenyl-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,12R,16S)-2-benzyl-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-5,13,15-trioxo-14-phenyl-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate?
The IUPAC name of [(1R,2S,12R,16S)-2-benzyl-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-5,13,15-trioxo-14-phenyl-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate (CID 11948962) is [(1R,2S,12R,16S)-2-benzyl-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-5,13,15-trioxo-14-phenyl-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate.
What is the SMILES notation for [(1R,2S,12R,16S)-2-benzyl-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-5,13,15-trioxo-14-phenyl-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate?
The canonical SMILES for [(1R,2S,12R,16S)-2-benzyl-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-5,13,15-trioxo-14-phenyl-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate is CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CCc3c[nH]c4ccccc34)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12.
What is the InChIKey of [(1R,2S,12R,16S)-2-benzyl-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-5,13,15-trioxo-14-phenyl-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate?
The InChIKey is URTMDESFSGDVHF-SXKHOHEPSA-N. The full InChI is InChI=1S/C43H43N5O6/c1-4-30-32-21-22-33-35(38(50)47(37(33)49)29-17-11-8-12-18-29)36(32)43(25-27-15-9-7-10-16-27)40(44-24-23-28-26-45-34-20-14-13-19-31(28)34)54-42(52)48(43)39(30)53-41(51)46(5-2)6-3/h7-21,26,33,35-36,45H,4-6,22-25H2,1-3H3/b44-40-/t33-,35-,36+,43+/m1/s1.
What are the key properties of [(1R,2S,12R,16S)-2-benzyl-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-5,13,15-trioxo-14-phenyl-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate?
[(1R,2S,12R,16S)-2-benzyl-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-5,13,15-trioxo-14-phenyl-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate has a molecular weight of 725.85 g/mol, XLogP of 7.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,12R,16S)-2-benzyl-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-5,13,15-trioxo-14-phenyl-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate is sourced from PubChem (CID 11948962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).