methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-8,17-dioxo-1-phenyl-20-oxa-4,7,16-triazatetracyclo[10.5.2.12,5.015,18]icosa-2,4,12(19),13,15(18)-pentaen-3-yl]-1,3-oxazole-4-carboxylate

C36H39N5O8 — CID 156562379

About methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-8,17-dioxo-1-phenyl-20-oxa-4,7,16-triazatetracyclo[10.5.2.12,5.015,18]icosa-2,4,12(19),13,15(18)-pentaen-3-yl]-1,3-oxazole-4-carboxylate

methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-8,17-dioxo-1-phenyl-20-oxa-4,7,16-triazatetracyclo[10.5.2.12,5.015,18]icosa-2,4,12(19),13,15(18)-pentaen-3-yl]-1,3-oxazole-4-carboxylate (PubChem CID 156562379) 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]-8,17-dioxo-1-phenyl-20-oxa-4,7,16-triazatetracyclo[10.5.2.12,5.015,18]icosa-2,4,12(19),13,15(18)-pentaen-3-yl]-1,3-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-8,17-dioxo-1-phenyl-20-oxa-4,7,16-triazatetracyclo[10.5.2.12,5.015,18]icosa-2,4,12(19),13,15(18)-pentaen-3-yl]-1,3-oxazole-4-carboxylate
• PubChem CID: 156562379
• Molecular Formula: C36H39N5O8
• Molecular Weight: 669.74 g/mol
• Exact Mass: 669.28
• IUPAC Name: methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-8,17-dioxo-1-phenyl-20-oxa-4,7,16-triazatetracyclo[10.5.2.12,5.015,18]icosa-2,4,12(19),13,15(18)-pentaen-3-yl]-1,3-oxazole-4-carboxylate
• SMILES: COC(=O)c1coc(-c2nc3oc2[C@@]2(c4ccccc4)C(=O)Nc4ccc(cc42)CC[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)(C)C)n1
• InChI: InChI=1S/C36H39N5O8/c1-18(2)26(42)30(44)37-23-15-13-19-12-14-22-21(16-19)36(34(46)39-22,20-10-8-7-9-11-20)28-25(31-38-24(17-48-31)33(45)47-6)40-32(49-28)27(35(3,4)5)41-29(23)43/h7-12,14,16-18,23,26-27,42H,13,15H2,1-6H3,(H,37,44)(H,39,46)(H,41,43)/t23-,26-,27+,36-/m0/s1
• InChIKey: IHGCVNSUMFFBTH-JWLCLQQVSA-N
• XLogP: 4.05
• TPSA: 185.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.74
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-8,17-dioxo-1-phenyl-20-oxa-4,7,16-triazatetracyclo[10.5.2.12,5.015,18]icosa-2,4,12(19),13,15(18)-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]-8,17-dioxo-1-phenyl-20-oxa-4,7,16-triazatetracyclo[10.5.2.12,5.015,18]icosa-2,4,12(19),13,15(18)-pentaen-3-yl]-1,3-oxazole-4-carboxylate (CID 156562379) is methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-8,17-dioxo-1-phenyl-20-oxa-4,7,16-triazatetracyclo[10.5.2.12,5.015,18]icosa-2,4,12(19),13,15(18)-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]-8,17-dioxo-1-phenyl-20-oxa-4,7,16-triazatetracyclo[10.5.2.12,5.015,18]icosa-2,4,12(19),13,15(18)-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]-8,17-dioxo-1-phenyl-20-oxa-4,7,16-triazatetracyclo[10.5.2.12,5.015,18]icosa-2,4,12(19),13,15(18)-pentaen-3-yl]-1,3-oxazole-4-carboxylate is COC(=O)c1coc(-c2nc3oc2[C@@]2(c4ccccc4)C(=O)Nc4ccc(cc42)CC[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]-8,17-dioxo-1-phenyl-20-oxa-4,7,16-triazatetracyclo[10.5.2.12,5.015,18]icosa-2,4,12(19),13,15(18)-pentaen-3-yl]-1,3-oxazole-4-carboxylate?

The InChIKey is IHGCVNSUMFFBTH-JWLCLQQVSA-N. The full InChI is InChI=1S/C36H39N5O8/c1-18(2)26(42)30(44)37-23-15-13-19-12-14-22-21(16-19)36(34(46)39-22,20-10-8-7-9-11-20)28-25(31-38-24(17-48-31)33(45)47-6)40-32(49-28)27(35(3,4)5)41-29(23)43/h7-12,14,16-18,23,26-27,42H,13,15H2,1-6H3,(H,37,44)(H,39,46)(H,41,43)/t23-,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]-8,17-dioxo-1-phenyl-20-oxa-4,7,16-triazatetracyclo[10.5.2.12,5.015,18]icosa-2,4,12(19),13,15(18)-pentaen-3-yl]-1,3-oxazole-4-carboxylate?

methyl 2-[(1S,6S,9S)-6-tert-butyl-9-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-8,17-dioxo-1-phenyl-20-oxa-4,7,16-triazatetracyclo[10.5.2.12,5.015,18]icosa-2,4,12(19),13,15(18)-pentaen-3-yl]-1,3-oxazole-4-carboxylate has a molecular weight of 669.74 g/mol, XLogP of 4.05, 6 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]-8,17-dioxo-1-phenyl-20-oxa-4,7,16-triazatetracyclo[10.5.2.12,5.015,18]icosa-2,4,12(19),13,15(18)-pentaen-3-yl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 156562379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).