methyl 2-[(9S,19S)-19-tert-butyl-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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]-1,3-oxazole-4-carboxylate

C36H38N4O8 — CID 158273578

About methyl 2-[(9S,19S)-19-tert-butyl-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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]-1,3-oxazole-4-carboxylate

methyl 2-[(9S,19S)-19-tert-butyl-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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]-1,3-oxazole-4-carboxylate (PubChem CID 158273578) has the molecular formula C36H38N4O8 and a molecular weight of 654.72 g/mol. Its IUPAC name is methyl 2-[(9S,19S)-19-tert-butyl-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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]-1,3-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(9S,19S)-19-tert-butyl-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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]-1,3-oxazole-4-carboxylate
• PubChem CID: 158273578
• Molecular Formula: C36H38N4O8
• Molecular Weight: 654.72 g/mol
• Exact Mass: 654.27
• IUPAC Name: methyl 2-[(9S,19S)-19-tert-butyl-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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]-1,3-oxazole-4-carboxylate
• SMILES: COC(=O)c1coc(-c2nc3oc2C24c5ccccc5N[C@H]2Oc2ccc(cc24)CC(CC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)(C)C)n1
• InChI: InChI=1S/C36H38N4O8/c1-17(2)27(42)24(41)15-19-13-18-11-12-25-21(14-18)36(20-9-7-8-10-22(20)38-34(36)47-25)29-26(31-37-23(16-46-31)33(44)45-6)39-32(48-29)28(35(3,4)5)40-30(19)43/h7-12,14,16-17,19,27-28,34,38,42H,13,15H2,1-6H3,(H,40,43)/t19?,27-,28+,34-,36?/m0/s1
• InChIKey: GJIKBJODEAOHLU-NVFTXPFHSA-N
• XLogP: 4.95
• TPSA: 166.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.72
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9S,19S)-19-tert-butyl-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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]-1,3-oxazole-4-carboxylate?

The IUPAC name of methyl 2-[(9S,19S)-19-tert-butyl-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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]-1,3-oxazole-4-carboxylate (CID 158273578) is methyl 2-[(9S,19S)-19-tert-butyl-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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]-1,3-oxazole-4-carboxylate.

What is the SMILES notation for methyl 2-[(9S,19S)-19-tert-butyl-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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]-1,3-oxazole-4-carboxylate?

The canonical SMILES for methyl 2-[(9S,19S)-19-tert-butyl-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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]-1,3-oxazole-4-carboxylate is COC(=O)c1coc(-c2nc3oc2C24c5ccccc5N[C@H]2Oc2ccc(cc24)CC(CC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)(C)C)n1.

What is the InChIKey of methyl 2-[(9S,19S)-19-tert-butyl-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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]-1,3-oxazole-4-carboxylate?

The InChIKey is GJIKBJODEAOHLU-NVFTXPFHSA-N. The full InChI is InChI=1S/C36H38N4O8/c1-17(2)27(42)24(41)15-19-13-18-11-12-25-21(14-18)36(20-9-7-8-10-22(20)38-34(36)47-25)29-26(31-37-23(16-46-31)33(44)45-6)39-32(48-29)28(35(3,4)5)40-30(19)43/h7-12,14,16-17,19,27-28,34,38,42H,13,15H2,1-6H3,(H,40,43)/t19?,27-,28+,34-,36?/m0/s1.

What are the key properties of methyl 2-[(9S,19S)-19-tert-butyl-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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]-1,3-oxazole-4-carboxylate?

methyl 2-[(9S,19S)-19-tert-butyl-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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]-1,3-oxazole-4-carboxylate has a molecular weight of 654.72 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(9S,19S)-19-tert-butyl-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-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]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 158273578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).