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

C38H41N5O6 — CID 11948968

IUPAC[(1R,2S,12R,16S)-2-benzyl-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-14-methyl-5,13,15-trioxo-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(C)C(=O)[C@H]12
InChIInChI=1S/C38H41N5O6/c1-5-25-27-17-18-28-30(33(45)41(4)32(28)44)31(27)38(21-23-13-9-8-10-14-23)35(39-20-19-24-22-40-29-16-12-11-15-26(24)29)49-37(47)43(38)34(25)48-36(46)42(6-2)7-3/h8-17,22,28,30-31,40H,5-7,18-21H2,1-4H3/b39-35-/t28-,30-,31+,38+/m1/s1
InChIKeySGJWMVBQHJVBGS-DLGIDVPRSA-N
MW663.78 g/mol
LogP5.83
Rot. Bonds9

About [(1R,2S,12R,16S)-2-benzyl-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-14-methyl-5,13,15-trioxo-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]-14-methyl-5,13,15-trioxo-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate (PubChem CID 11948968) has the molecular formula C38H41N5O6 and a molecular weight of 663.78 g/mol. Its IUPAC name is [(1R,2S,12R,16S)-2-benzyl-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-14-methyl-5,13,15-trioxo-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]-14-methyl-5,13,15-trioxo-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate
PubChem CID11948968
Molecular FormulaC38H41N5O6
Molecular Weight663.78 g/mol
Exact Mass663.31
IUPAC Name[(1R,2S,12R,16S)-2-benzyl-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-14-methyl-5,13,15-trioxo-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(C)C(=O)[C@H]12
InChIInChI=1S/C38H41N5O6/c1-5-25-27-17-18-28-30(33(45)41(4)32(28)44)31(27)38(21-23-13-9-8-10-14-23)35(39-20-19-24-22-40-29-16-12-11-15-26(24)29)49-37(47)43(38)34(25)48-36(46)42(6-2)7-3/h8-17,22,28,30-31,40H,5-7,18-21H2,1-4H3/b39-35-/t28-,30-,31+,38+/m1/s1
InChIKeySGJWMVBQHJVBGS-DLGIDVPRSA-N
XLogP5.83
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 55.83
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]-14-methyl-5,13,15-trioxo-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]-14-methyl-5,13,15-trioxo-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]-14-methyl-5,13,15-trioxo-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate (CID 11948968) is [(1R,2S,12R,16S)-2-benzyl-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-14-methyl-5,13,15-trioxo-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]-14-methyl-5,13,15-trioxo-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]-14-methyl-5,13,15-trioxo-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(C)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]-14-methyl-5,13,15-trioxo-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-7-yl] N,N-diethylcarbamate?
The InChIKey is SGJWMVBQHJVBGS-DLGIDVPRSA-N. The full InChI is InChI=1S/C38H41N5O6/c1-5-25-27-17-18-28-30(33(45)41(4)32(28)44)31(27)38(21-23-13-9-8-10-14-23)35(39-20-19-24-22-40-29-16-12-11-15-26(24)29)49-37(47)43(38)34(25)48-36(46)42(6-2)7-3/h8-17,22,28,30-31,40H,5-7,18-21H2,1-4H3/b39-35-/t28-,30-,31+,38+/m1/s1.
What are the key properties of [(1R,2S,12R,16S)-2-benzyl-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-14-methyl-5,13,15-trioxo-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]-14-methyl-5,13,15-trioxo-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 663.78 g/mol, XLogP of 5.83, 9 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]-14-methyl-5,13,15-trioxo-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 11948968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).