methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-15-methyl-8,16-dioxo-1-phenyl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-3-yl]-1,3-oxazole-4-carboxylate

C36H39N5O8 — CID 156563039

IUPACmethyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-15-methyl-8,16-dioxo-1-phenyl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-3-yl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(-c2nc3oc2[C@@]2(c4ccccc4)C(=O)N(C)c4ccc(cc42)C[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)(C)C)n1
InChIInChI=1S/C36H39N5O8/c1-18(2)26(42)30(44)37-22-16-19-13-14-24-21(15-19)36(34(46)41(24)6,20-11-9-8-10-12-20)28-25(31-38-23(17-48-31)33(45)47-7)39-32(49-28)27(35(3,4)5)40-29(22)43/h8-15,17-18,22,26-27,42H,16H2,1-7H3,(H,37,44)(H,40,43)/t22-,26-,27+,36-/m0/s1
InChIKeyASSFOFTYWLUEOT-JSOYUYLGSA-N
MW669.74 g/mol
LogP3.69
Rot. Bonds6

About methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-15-methyl-8,16-dioxo-1-phenyl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-3-yl]-1,3-oxazole-4-carboxylate

methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-15-methyl-8,16-dioxo-1-phenyl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-3-yl]-1,3-oxazole-4-carboxylate (PubChem CID 156563039) has the molecular formula C36H39N5O8 and a molecular weight of 669.74 g/mol. Its IUPAC name is methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-15-methyl-8,16-dioxo-1-phenyl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-3-yl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-15-methyl-8,16-dioxo-1-phenyl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-3-yl]-1,3-oxazole-4-carboxylate
PubChem CID156563039
Molecular FormulaC36H39N5O8
Molecular Weight669.74 g/mol
Exact Mass669.28
IUPAC Namemethyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-15-methyl-8,16-dioxo-1-phenyl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-3-yl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(-c2nc3oc2[C@@]2(c4ccccc4)C(=O)N(C)c4ccc(cc42)C[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)(C)C)n1
InChIInChI=1S/C36H39N5O8/c1-18(2)26(42)30(44)37-22-16-19-13-14-24-21(15-19)36(34(46)41(24)6,20-11-9-8-10-12-20)28-25(31-38-23(17-48-31)33(45)47-7)39-32(49-28)27(35(3,4)5)40-29(22)43/h8-15,17-18,22,26-27,42H,16H2,1-7H3,(H,37,44)(H,40,43)/t22-,26-,27+,36-/m0/s1
InChIKeyASSFOFTYWLUEOT-JSOYUYLGSA-N
XLogP3.69
TPSA177.10 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.74
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-15-methyl-8,16-dioxo-1-phenyl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-3-yl]-1,3-oxazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-15-methyl-8,16-dioxo-1-phenyl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-3-yl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-15-methyl-8,16-dioxo-1-phenyl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-3-yl]-1,3-oxazole-4-carboxylate (CID 156563039) is methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-15-methyl-8,16-dioxo-1-phenyl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-3-yl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-15-methyl-8,16-dioxo-1-phenyl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-3-yl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-15-methyl-8,16-dioxo-1-phenyl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-3-yl]-1,3-oxazole-4-carboxylate is COC(=O)c1coc(-c2nc3oc2[C@@]2(c4ccccc4)C(=O)N(C)c4ccc(cc42)C[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)(C)C)n1.
What is the InChIKey of methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-15-methyl-8,16-dioxo-1-phenyl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-3-yl]-1,3-oxazole-4-carboxylate?
The InChIKey is ASSFOFTYWLUEOT-JSOYUYLGSA-N. The full InChI is InChI=1S/C36H39N5O8/c1-18(2)26(42)30(44)37-22-16-19-13-14-24-21(15-19)36(34(46)41(24)6,20-11-9-8-10-12-20)28-25(31-38-23(17-48-31)33(45)47-7)39-32(49-28)27(35(3,4)5)40-29(22)43/h8-15,17-18,22,26-27,42H,16H2,1-7H3,(H,37,44)(H,40,43)/t22-,26-,27+,36-/m0/s1.
What are the key properties of methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-15-methyl-8,16-dioxo-1-phenyl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-3-yl]-1,3-oxazole-4-carboxylate?
methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-15-methyl-8,16-dioxo-1-phenyl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-3-yl]-1,3-oxazole-4-carboxylate has a molecular weight of 669.74 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-15-methyl-8,16-dioxo-1-phenyl-19-oxa-4,7,15-triazatetracyclo[9.5.2.12,5.014,17]nonadeca-2,4,11(18),12,14(17)-pentaen-3-yl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 156563039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).