methyl 2-[19-tert-butyl-16-[(2-hydroxy-3-methylbutanoyl)amino]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate

C36H41N5O8 — CID 123172429

About methyl 2-[19-tert-butyl-16-[(2-hydroxy-3-methylbutanoyl)amino]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate

methyl 2-[19-tert-butyl-16-[(2-hydroxy-3-methylbutanoyl)amino]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 123172429) has the molecular formula C36H41N5O8 and a molecular weight of 671.75 g/mol. Its IUPAC name is methyl 2-[19-tert-butyl-16-[(2-hydroxy-3-methylbutanoyl)amino]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[19-tert-butyl-16-[(2-hydroxy-3-methylbutanoyl)amino]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
• PubChem CID: 123172429
• Molecular Formula: C36H41N5O8
• Molecular Weight: 671.75 g/mol
• Exact Mass: 671.30
• IUPAC Name: methyl 2-[19-tert-butyl-16-[(2-hydroxy-3-methylbutanoyl)amino]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
• SMILES: COC(=O)C1N=C(c2nc3oc2C24c5ccccc5NC2Oc2ccc(cc24)CC(NC(=O)C(O)C(C)C)C(=O)NC3C(C)(C)C)OC1C
• InChI: InChI=1S/C36H41N5O8/c1-16(2)26(42)30(44)37-22-15-18-12-13-23-20(14-18)36(19-10-8-9-11-21(19)38-34(36)48-23)28-25(31-39-24(17(3)47-31)33(45)46-7)40-32(49-28)27(35(4,5)6)41-29(22)43/h8-14,16-17,22,24,26-27,34,38,42H,15H2,1-7H3,(H,37,44)(H,41,43)
• InChIKey: BOAPJCIEOMSADT-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 173.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.75
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[19-tert-butyl-16-[(2-hydroxy-3-methylbutanoyl)amino]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?

The IUPAC name of methyl 2-[19-tert-butyl-16-[(2-hydroxy-3-methylbutanoyl)amino]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 123172429) is methyl 2-[19-tert-butyl-16-[(2-hydroxy-3-methylbutanoyl)amino]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate.

What is the SMILES notation for methyl 2-[19-tert-butyl-16-[(2-hydroxy-3-methylbutanoyl)amino]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?

The canonical SMILES for methyl 2-[19-tert-butyl-16-[(2-hydroxy-3-methylbutanoyl)amino]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)C1N=C(c2nc3oc2C24c5ccccc5NC2Oc2ccc(cc24)CC(NC(=O)C(O)C(C)C)C(=O)NC3C(C)(C)C)OC1C.

What is the InChIKey of methyl 2-[19-tert-butyl-16-[(2-hydroxy-3-methylbutanoyl)amino]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?

The InChIKey is BOAPJCIEOMSADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O8/c1-16(2)26(42)30(44)37-22-15-18-12-13-23-20(14-18)36(19-10-8-9-11-21(19)38-34(36)48-23)28-25(31-39-24(17(3)47-31)33(45)46-7)40-32(49-28)27(35(4,5)6)41-29(22)43/h8-14,16-17,22,24,26-27,34,38,42H,15H2,1-7H3,(H,37,44)(H,41,43).

What are the key properties of methyl 2-[19-tert-butyl-16-[(2-hydroxy-3-methylbutanoyl)amino]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate?

methyl 2-[19-tert-butyl-16-[(2-hydroxy-3-methylbutanoyl)amino]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 671.75 g/mol, XLogP of 3.12, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[19-tert-butyl-16-[(2-hydroxy-3-methylbutanoyl)amino]-17-oxo-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-22-yl]-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 123172429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).