methyl (2R,4S,7S)-7-tert-butyl-19-(dimethylamino)-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxylate

C36H51N3O6 — CID 59266561

IUPACmethyl (2R,4S,7S)-7-tert-butyl-19-(dimethylamino)-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cc(N(C)C)ccc1-c1ccc2cc1
InChIInChI=1S/C36H51N3O6/c1-34(2,3)30-31(40)39-22-36(44-9,21-29(39)32(41)43-8)26-15-13-24(14-16-26)28-18-17-27(38(6)7)20-25(28)12-10-11-19-35(4,5)23-45-33(42)37-30/h13-18,20,29-30H,10-12,19,21-23H2,1-9H3,(H,37,42)/t29-,30+,36-/m0/s1
InChIKeyFBLKHLHLHSRISI-BLBFUMABSA-N
MW621.82 g/mol
LogP5.93
Rot. Bonds3

About methyl (2R,4S,7S)-7-tert-butyl-19-(dimethylamino)-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxylate

methyl (2R,4S,7S)-7-tert-butyl-19-(dimethylamino)-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxylate (PubChem CID 59266561) has the molecular formula C36H51N3O6 and a molecular weight of 621.82 g/mol. Its IUPAC name is methyl (2R,4S,7S)-7-tert-butyl-19-(dimethylamino)-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,7S)-7-tert-butyl-19-(dimethylamino)-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxylate
PubChem CID59266561
Molecular FormulaC36H51N3O6
Molecular Weight621.82 g/mol
Exact Mass621.38
IUPAC Namemethyl (2R,4S,7S)-7-tert-butyl-19-(dimethylamino)-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cc(N(C)C)ccc1-c1ccc2cc1
InChIInChI=1S/C36H51N3O6/c1-34(2,3)30-31(40)39-22-36(44-9,21-29(39)32(41)43-8)26-15-13-24(14-16-26)28-18-17-27(38(6)7)20-25(28)12-10-11-19-35(4,5)23-45-33(42)37-30/h13-18,20,29-30H,10-12,19,21-23H2,1-9H3,(H,37,42)/t29-,30+,36-/m0/s1
InChIKeyFBLKHLHLHSRISI-BLBFUMABSA-N
XLogP5.93
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.82
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2R,4S,7S)-7-tert-butyl-19-(dimethylamino)-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,7S)-7-tert-butyl-19-(dimethylamino)-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxylate?
The IUPAC name of methyl (2R,4S,7S)-7-tert-butyl-19-(dimethylamino)-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxylate (CID 59266561) is methyl (2R,4S,7S)-7-tert-butyl-19-(dimethylamino)-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxylate.
What is the SMILES notation for methyl (2R,4S,7S)-7-tert-butyl-19-(dimethylamino)-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxylate?
The canonical SMILES for methyl (2R,4S,7S)-7-tert-butyl-19-(dimethylamino)-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxylate is COC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCc1cc(N(C)C)ccc1-c1ccc2cc1.
What is the InChIKey of methyl (2R,4S,7S)-7-tert-butyl-19-(dimethylamino)-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxylate?
The InChIKey is FBLKHLHLHSRISI-BLBFUMABSA-N. The full InChI is InChI=1S/C36H51N3O6/c1-34(2,3)30-31(40)39-22-36(44-9,21-29(39)32(41)43-8)26-15-13-24(14-16-26)28-18-17-27(38(6)7)20-25(28)12-10-11-19-35(4,5)23-45-33(42)37-30/h13-18,20,29-30H,10-12,19,21-23H2,1-9H3,(H,37,42)/t29-,30+,36-/m0/s1.
What are the key properties of methyl (2R,4S,7S)-7-tert-butyl-19-(dimethylamino)-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxylate?
methyl (2R,4S,7S)-7-tert-butyl-19-(dimethylamino)-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxylate has a molecular weight of 621.82 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,7S)-7-tert-butyl-19-(dimethylamino)-2-methoxy-12,12-dimethyl-6,9-dioxo-10-oxa-5,8-diazatetracyclo[21.2.2.12,5.017,22]octacosa-1(26),17(22),18,20,23(27),24-hexaene-4-carboxylate is sourced from PubChem (CID 59266561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).