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

C29H33N5O8 — CID 156562966

IUPACmethyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-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@H]2C(=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/C29H33N5O8/c1-12(2)20(35)25(38)31-16-10-13-7-8-15-14(9-13)18(24(37)30-15)21-19(26-32-17(11-41-26)28(39)40-6)33-27(42-21)22(29(3,4)5)34-23(16)36/h7-9,11-12,16,18,20,22,35H,10H2,1-6H3,(H,30,37)(H,31,38)(H,34,36)/t16-,18-,20-,22+/m0/s1
InChIKeyHWCFGFJFBSTDDC-JXYHXMIBSA-N
MW579.61 g/mol
LogP2.46
Rot. Bonds5

About methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-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]-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 156562966) has the molecular formula C29H33N5O8 and a molecular weight of 579.61 g/mol. Its IUPAC name is methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-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]-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 CID156562966
Molecular FormulaC29H33N5O8
Molecular Weight579.61 g/mol
Exact Mass579.23
IUPAC Namemethyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-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@H]2C(=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/C29H33N5O8/c1-12(2)20(35)25(38)31-16-10-13-7-8-15-14(9-13)18(24(37)30-15)21-19(26-32-17(11-41-26)28(39)40-6)33-27(42-21)22(29(3,4)5)34-23(16)36/h7-9,11-12,16,18,20,22,35H,10H2,1-6H3,(H,30,37)(H,31,38)(H,34,36)/t16-,18-,20-,22+/m0/s1
InChIKeyHWCFGFJFBSTDDC-JXYHXMIBSA-N
XLogP2.46
TPSA185.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.61
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-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]-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]-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 156562966) is methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-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]-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]-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@H]2C(=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]-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 HWCFGFJFBSTDDC-JXYHXMIBSA-N. The full InChI is InChI=1S/C29H33N5O8/c1-12(2)20(35)25(38)31-16-10-13-7-8-15-14(9-13)18(24(37)30-15)21-19(26-32-17(11-41-26)28(39)40-6)33-27(42-21)22(29(3,4)5)34-23(16)36/h7-9,11-12,16,18,20,22,35H,10H2,1-6H3,(H,30,37)(H,31,38)(H,34,36)/t16-,18-,20-,22+/m0/s1.
What are the key properties of methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-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]-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 579.61 g/mol, XLogP of 2.46, 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]-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 156562966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).