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

C34H39N5O8 — CID 11948955

IUPACmethyl 2-[(1R,2S,12R,16S)-7-(diethylcarbamoyloxy)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-2-methyl-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(C)[C@H]2C1=CC[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]12
InChIInChI=1S/C34H39N5O8/c1-6-20-22-13-14-23-26(29(42)38(28(23)41)18-25(40)45-5)27(22)34(4)31(35-16-15-19-17-36-24-12-10-9-11-21(19)24)47-33(44)39(34)30(20)46-32(43)37(7-2)8-3/h9-13,17,23,26-27,36H,6-8,14-16,18H2,1-5H3/b35-31-/t23-,26-,27+,34+/m1/s1
InChIKeyMFMVRCSUULMKBN-UNFHRBEUSA-N
MW645.71 g/mol
LogP4.15
Rot. Bonds9

About methyl 2-[(1R,2S,12R,16S)-7-(diethylcarbamoyloxy)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-2-methyl-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)-7-(diethylcarbamoyloxy)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-2-methyl-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 11948955) has the molecular formula C34H39N5O8 and a molecular weight of 645.71 g/mol. Its IUPAC name is methyl 2-[(1R,2S,12R,16S)-7-(diethylcarbamoyloxy)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-2-methyl-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)-7-(diethylcarbamoyloxy)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-2-methyl-5,13,15-trioxo-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-14-yl]acetate
PubChem CID11948955
Molecular FormulaC34H39N5O8
Molecular Weight645.71 g/mol
Exact Mass645.28
IUPAC Namemethyl 2-[(1R,2S,12R,16S)-7-(diethylcarbamoyloxy)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-2-methyl-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(C)[C@H]2C1=CC[C@H]1C(=O)N(CC(=O)OC)C(=O)[C@H]12
InChIInChI=1S/C34H39N5O8/c1-6-20-22-13-14-23-26(29(42)38(28(23)41)18-25(40)45-5)27(22)34(4)31(35-16-15-19-17-36-24-12-10-9-11-21(19)24)47-33(44)39(34)30(20)46-32(43)37(7-2)8-3/h9-13,17,23,26-27,36H,6-8,14-16,18H2,1-5H3/b35-31-/t23-,26-,27+,34+/m1/s1
InChIKeyMFMVRCSUULMKBN-UNFHRBEUSA-N
XLogP4.15
TPSA150.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.71
LogP ≤ 54.15
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)-7-(diethylcarbamoyloxy)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-2-methyl-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)-7-(diethylcarbamoyloxy)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-2-methyl-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)-7-(diethylcarbamoyloxy)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-2-methyl-5,13,15-trioxo-4-oxa-6,14-diazatetracyclo[7.7.0.02,6.012,16]hexadeca-7,9-dien-14-yl]acetate (CID 11948955) is methyl 2-[(1R,2S,12R,16S)-7-(diethylcarbamoyloxy)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-2-methyl-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)-7-(diethylcarbamoyloxy)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-2-methyl-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)-7-(diethylcarbamoyloxy)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-2-methyl-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(C)[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)-7-(diethylcarbamoyloxy)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-2-methyl-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 MFMVRCSUULMKBN-UNFHRBEUSA-N. The full InChI is InChI=1S/C34H39N5O8/c1-6-20-22-13-14-23-26(29(42)38(28(23)41)18-25(40)45-5)27(22)34(4)31(35-16-15-19-17-36-24-12-10-9-11-21(19)24)47-33(44)39(34)30(20)46-32(43)37(7-2)8-3/h9-13,17,23,26-27,36H,6-8,14-16,18H2,1-5H3/b35-31-/t23-,26-,27+,34+/m1/s1.
What are the key properties of methyl 2-[(1R,2S,12R,16S)-7-(diethylcarbamoyloxy)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-2-methyl-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)-7-(diethylcarbamoyloxy)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-2-methyl-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 645.71 g/mol, XLogP of 4.15, 9 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)-7-(diethylcarbamoyloxy)-8-ethyl-3-[2-(1H-indol-3-yl)ethylimino]-2-methyl-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 11948955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).