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

C40H43N5O8 — CID 11948965

IUPACmethyl 2-[(1R,2S,12R,16S)-2-benzyl-7-(diethylcarbamoyloxy)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-5,13,15-trioxo-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-14-yl]acetate
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(CC(=O)OC)C(=O)[C@H]12
InChIInChI=1S/C40H43N5O8/c1-5-26-28-17-18-29-32(35(48)44(34(29)47)23-31(46)51-4)33(28)40(21-24-13-9-8-10-14-24)37(41-20-19-25-22-42-30-16-12-11-15-27(25)30)53-39(50)45(40)36(26)52-38(49)43(6-2)7-3/h8-17,22,29,32-33,42H,5-7,18-21,23H2,1-4H3/b41-37-/t29-,32-,33+,40+/m1/s1
InChIKeyGOYZXDDBIQWBPX-ODFCZCQHSA-N
MW721.81 g/mol
LogP5.38
Rot. Bonds11

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

methyl 2-[(1R,2S,12R,16S)-2-benzyl-7-(diethylcarbamoyloxy)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-5,13,15-trioxo-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-14-yl]acetate (PubChem CID 11948965) has the molecular formula C40H43N5O8 and a molecular weight of 721.81 g/mol. Its IUPAC name is methyl 2-[(1R,2S,12R,16S)-2-benzyl-7-(diethylcarbamoyloxy)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-5,13,15-trioxo-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-14-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2S,12R,16S)-2-benzyl-7-(diethylcarbamoyloxy)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-5,13,15-trioxo-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-14-yl]acetate
PubChem CID11948965
Molecular FormulaC40H43N5O8
Molecular Weight721.81 g/mol
Exact Mass721.31
IUPAC Namemethyl 2-[(1R,2S,12R,16S)-2-benzyl-7-(diethylcarbamoyloxy)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-5,13,15-trioxo-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-14-yl]acetate
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(CC(=O)OC)C(=O)[C@H]12
InChIInChI=1S/C40H43N5O8/c1-5-26-28-17-18-29-32(35(48)44(34(29)47)23-31(46)51-4)33(28)40(21-24-13-9-8-10-14-24)37(41-20-19-25-22-42-30-16-12-11-15-27(25)30)53-39(50)45(40)36(26)52-38(49)43(6-2)7-3/h8-17,22,29,32-33,42H,5-7,18-21,23H2,1-4H3/b41-37-/t29-,32-,33+,40+/m1/s1
InChIKeyGOYZXDDBIQWBPX-ODFCZCQHSA-N
XLogP5.38
TPSA150.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.81
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2S,12R,16S)-2-benzyl-7-(diethylcarbamoyloxy)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-5,13,15-trioxo-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-14-yl]acetate?
The IUPAC name of methyl 2-[(1R,2S,12R,16S)-2-benzyl-7-(diethylcarbamoyloxy)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-5,13,15-trioxo-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-14-yl]acetate (CID 11948965) is methyl 2-[(1R,2S,12R,16S)-2-benzyl-7-(diethylcarbamoyloxy)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-5,13,15-trioxo-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-14-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,2S,12R,16S)-2-benzyl-7-(diethylcarbamoyloxy)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-5,13,15-trioxo-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-14-yl]acetate?
The canonical SMILES for methyl 2-[(1R,2S,12R,16S)-2-benzyl-7-(diethylcarbamoyloxy)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-5,13,15-trioxo-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-14-yl]acetate 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(CC(=O)OC)C(=O)[C@H]12.
What is the InChIKey of methyl 2-[(1R,2S,12R,16S)-2-benzyl-7-(diethylcarbamoyloxy)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-5,13,15-trioxo-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-14-yl]acetate?
The InChIKey is GOYZXDDBIQWBPX-ODFCZCQHSA-N. The full InChI is InChI=1S/C40H43N5O8/c1-5-26-28-17-18-29-32(35(48)44(34(29)47)23-31(46)51-4)33(28)40(21-24-13-9-8-10-14-24)37(41-20-19-25-22-42-30-16-12-11-15-27(25)30)53-39(50)45(40)36(26)52-38(49)43(6-2)7-3/h8-17,22,29,32-33,42H,5-7,18-21,23H2,1-4H3/b41-37-/t29-,32-,33+,40+/m1/s1.
What are the key properties of methyl 2-[(1R,2S,12R,16S)-2-benzyl-7-(diethylcarbamoyloxy)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-5,13,15-trioxo-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-14-yl]acetate?
methyl 2-[(1R,2S,12R,16S)-2-benzyl-7-(diethylcarbamoyloxy)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-5,13,15-trioxo-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-14-yl]acetate has a molecular weight of 721.81 g/mol, XLogP of 5.38, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2S,12R,16S)-2-benzyl-7-(diethylcarbamoyloxy)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-5,13,15-trioxo-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-14-yl]acetate is sourced from PubChem (CID 11948965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).