methyl N-[[2-[(9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-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-oxazol-4-yl]methyl]carbamate

C36H39N5O8 — CID 148662269

About methyl N-[[2-[(9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-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-oxazol-4-yl]methyl]carbamate

methyl N-[[2-[(9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-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-oxazol-4-yl]methyl]carbamate (PubChem CID 148662269) has the molecular formula C36H39N5O8 and a molecular weight of 669.74 g/mol. Its IUPAC name is methyl N-[[2-[(9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-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-oxazol-4-yl]methyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[[2-[(9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-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-oxazol-4-yl]methyl]carbamate
• PubChem CID: 148662269
• Molecular Formula: C36H39N5O8
• Molecular Weight: 669.74 g/mol
• Exact Mass: 669.28
• IUPAC Name: methyl N-[[2-[(9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-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-oxazol-4-yl]methyl]carbamate
• SMILES: COC(=O)NCc1coc(-c2nc3oc2C24c5ccccc5N[C@H]2Oc2ccc(cc24)C[C@H](CC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)C)n1
• InChI: InChI=1S/C36H39N5O8/c1-17(2)27-33-41-28(32-38-21(16-47-32)15-37-35(45)46-5)30(49-33)36-22-8-6-7-9-24(22)39-34(36)48-26-11-10-19(13-23(26)36)12-20(31(44)40-27)14-25(42)29(43)18(3)4/h6-11,13,16-18,20,27,29,34,39,43H,12,14-15H2,1-5H3,(H,37,45)(H,40,44)/t20-,27+,29+,34+,36?/m1/s1
• InChIKey: NOAJYOASWUJIEH-JFWXMCDQSA-N
• XLogP: 4.63
• TPSA: 178.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.74
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-[(9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-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-oxazol-4-yl]methyl]carbamate?

The IUPAC name of methyl N-[[2-[(9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-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-oxazol-4-yl]methyl]carbamate (CID 148662269) is methyl N-[[2-[(9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-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-oxazol-4-yl]methyl]carbamate.

What is the SMILES notation for methyl N-[[2-[(9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-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-oxazol-4-yl]methyl]carbamate?

The canonical SMILES for methyl N-[[2-[(9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-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-oxazol-4-yl]methyl]carbamate is COC(=O)NCc1coc(-c2nc3oc2C24c5ccccc5N[C@H]2Oc2ccc(cc24)C[C@H](CC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)C)n1.

What is the InChIKey of methyl N-[[2-[(9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-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-oxazol-4-yl]methyl]carbamate?

The InChIKey is NOAJYOASWUJIEH-JFWXMCDQSA-N. The full InChI is InChI=1S/C36H39N5O8/c1-17(2)27-33-41-28(32-38-21(16-47-32)15-37-35(45)46-5)30(49-33)36-22-8-6-7-9-24(22)39-34(36)48-26-11-10-19(13-23(26)36)12-20(31(44)40-27)14-25(42)29(43)18(3)4/h6-11,13,16-18,20,27,29,34,39,43H,12,14-15H2,1-5H3,(H,37,45)(H,40,44)/t20-,27+,29+,34+,36?/m1/s1.

What are the key properties of methyl N-[[2-[(9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-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-oxazol-4-yl]methyl]carbamate?

methyl N-[[2-[(9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-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-oxazol-4-yl]methyl]carbamate has a molecular weight of 669.74 g/mol, XLogP of 4.63, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[2-[(9S,16R,19S)-16-[(3S)-3-hydroxy-4-methyl-2-oxopentyl]-17-oxo-19-propan-2-yl-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-oxazol-4-yl]methyl]carbamate is sourced from PubChem (CID 148662269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).