[2-[(1S,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 2,2-dimethylpropanoate

C39H44N4O8 — CID 157429986

About [2-[(1S,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 2,2-dimethylpropanoate

[2-[(1S,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 2,2-dimethylpropanoate (PubChem CID 157429986) has the molecular formula C39H44N4O8 and a molecular weight of 696.80 g/mol. Its IUPAC name is [2-[(1S,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 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[(1S,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 2,2-dimethylpropanoate
• PubChem CID: 157429986
• Molecular Formula: C39H44N4O8
• Molecular Weight: 696.80 g/mol
• Exact Mass: 696.32
• IUPAC Name: [2-[(1S,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 2,2-dimethylpropanoate
• SMILES: CC(C)[C@H](O)C(=O)CC1Cc2ccc3c(c2)[C@@]2(c4ccccc4NC2O3)c2oc(nc2-c2nc(COC(=O)C(C)(C)C)co2)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C39H44N4O8/c1-19(2)29-35-43-30(34-40-23(17-48-34)18-49-37(47)38(5,6)7)32(51-35)39-24-10-8-9-11-26(24)41-36(39)50-28-13-12-21(15-25(28)39)14-22(33(46)42-29)16-27(44)31(45)20(3)4/h8-13,15,17,19-20,22,29,31,36,41,45H,14,16,18H2,1-7H3,(H,42,46)/t22?,29-,31-,36?,39-/m0/s1
• InChIKey: BQKJYAPXWOITSC-UGXXDCOHSA-N
• XLogP: 5.86
• TPSA: 166.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	696.80
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,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 2,2-dimethylpropanoate?

The IUPAC name of [2-[(1S,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 2,2-dimethylpropanoate (CID 157429986) is [2-[(1S,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 2,2-dimethylpropanoate.

What is the SMILES notation for [2-[(1S,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 2,2-dimethylpropanoate?

The canonical SMILES for [2-[(1S,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 2,2-dimethylpropanoate is CC(C)[C@H](O)C(=O)CC1Cc2ccc3c(c2)[C@@]2(c4ccccc4NC2O3)c2oc(nc2-c2nc(COC(=O)C(C)(C)C)co2)[C@H](C(C)C)NC1=O.

What is the InChIKey of [2-[(1S,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 2,2-dimethylpropanoate?

The InChIKey is BQKJYAPXWOITSC-UGXXDCOHSA-N. The full InChI is InChI=1S/C39H44N4O8/c1-19(2)29-35-43-30(34-40-23(17-48-34)18-49-37(47)38(5,6)7)32(51-35)39-24-10-8-9-11-26(24)41-36(39)50-28-13-12-21(15-25(28)39)14-22(33(46)42-29)16-27(44)31(45)20(3)4/h8-13,15,17,19-20,22,29,31,36,41,45H,14,16,18H2,1-7H3,(H,42,46)/t22?,29-,31-,36?,39-/m0/s1.

What are the key properties of [2-[(1S,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 2,2-dimethylpropanoate?

[2-[(1S,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 2,2-dimethylpropanoate has a molecular weight of 696.80 g/mol, XLogP of 5.86, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,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 2,2-dimethylpropanoate is sourced from PubChem (CID 157429986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).