methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-1-methyl-8,16-dioxo-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

C30H35N5O8 — CID 156562370

IUPACmethyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-1-methyl-8,16-dioxo-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(C)C(=O)Nc4ccc(cc42)C[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)(C)C)n1
InChIInChI=1S/C30H35N5O8/c1-13(2)20(36)24(38)31-17-11-14-8-9-16-15(10-14)30(6,28(40)33-16)22-19(25-32-18(12-42-25)27(39)41-7)34-26(43-22)21(29(3,4)5)35-23(17)37/h8-10,12-13,17,20-21,36H,11H2,1-7H3,(H,31,38)(H,33,40)(H,35,37)/t17-,20-,21+,30-/m0/s1
InChIKeyYGLLJJSPPOGBKU-NYYFNQNVSA-N
MW593.64 g/mol
LogP2.64
Rot. Bonds5

About methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-1-methyl-8,16-dioxo-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]-1-methyl-8,16-dioxo-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 156562370) has the molecular formula C30H35N5O8 and a molecular weight of 593.64 g/mol. Its IUPAC name is methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-1-methyl-8,16-dioxo-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]-1-methyl-8,16-dioxo-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 CID156562370
Molecular FormulaC30H35N5O8
Molecular Weight593.64 g/mol
Exact Mass593.25
IUPAC Namemethyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-1-methyl-8,16-dioxo-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(C)C(=O)Nc4ccc(cc42)C[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)(C)C)n1
InChIInChI=1S/C30H35N5O8/c1-13(2)20(36)24(38)31-17-11-14-8-9-16-15(10-14)30(6,28(40)33-16)22-19(25-32-18(12-42-25)27(39)41-7)34-26(43-22)21(29(3,4)5)35-23(17)37/h8-10,12-13,17,20-21,36H,11H2,1-7H3,(H,31,38)(H,33,40)(H,35,37)/t17-,20-,21+,30-/m0/s1
InChIKeyYGLLJJSPPOGBKU-NYYFNQNVSA-N
XLogP2.64
TPSA185.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.64
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-1-methyl-8,16-dioxo-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]-1-methyl-8,16-dioxo-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]-1-methyl-8,16-dioxo-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 156562370) is methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-1-methyl-8,16-dioxo-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]-1-methyl-8,16-dioxo-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]-1-methyl-8,16-dioxo-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(C)C(=O)Nc4ccc(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]-1-methyl-8,16-dioxo-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 YGLLJJSPPOGBKU-NYYFNQNVSA-N. The full InChI is InChI=1S/C30H35N5O8/c1-13(2)20(36)24(38)31-17-11-14-8-9-16-15(10-14)30(6,28(40)33-16)22-19(25-32-18(12-42-25)27(39)41-7)34-26(43-22)21(29(3,4)5)35-23(17)37/h8-10,12-13,17,20-21,36H,11H2,1-7H3,(H,31,38)(H,33,40)(H,35,37)/t17-,20-,21+,30-/m0/s1.
What are the key properties of methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-1-methyl-8,16-dioxo-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]-1-methyl-8,16-dioxo-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 593.64 g/mol, XLogP of 2.64, 5 rotatable bonds, 4 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]-1-methyl-8,16-dioxo-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 156562370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).