[2-[(9R,16S,19S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-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 acetate

C35H37N5O8 — CID 70675114

About [2-[(9R,16S,19S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-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 acetate

[2-[(9R,16S,19S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-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 acetate (PubChem CID 70675114) has the molecular formula C35H37N5O8 and a molecular weight of 655.71 g/mol. Its IUPAC name is [2-[(9R,16S,19S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-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 acetate.

Molecular Properties

• Compound Name: [2-[(9R,16S,19S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-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 acetate
• PubChem CID: 70675114
• Molecular Formula: C35H37N5O8
• Molecular Weight: 655.71 g/mol
• Exact Mass: 655.26
• IUPAC Name: [2-[(9R,16S,19S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-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 acetate
• SMILES: CC(=O)OCc1coc(-c2nc3oc2C24c5ccccc5N[C@@H]2Oc2ccc(cc24)C[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)C)n1
• InChI: InChI=1S/C35H37N5O8/c1-16(2)26-33-40-27(32-36-20(15-46-32)14-45-18(5)41)29(48-33)35-21-8-6-7-9-23(21)38-34(35)47-25-11-10-19(12-22(25)35)13-24(30(43)39-26)37-31(44)28(42)17(3)4/h6-12,15-17,24,26,28,34,38,42H,13-14H2,1-5H3,(H,37,44)(H,39,43)/t24-,26-,28-,34+,35?/m0/s1
• InChIKey: BLSFDKXZGRKMPY-FSROORIQSA-N
• XLogP: 3.74
• TPSA: 178.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.71
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [2-[(9R,16S,19S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-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 acetate?

The IUPAC name of [2-[(9R,16S,19S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-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 acetate (CID 70675114) is [2-[(9R,16S,19S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-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 acetate.

What is the SMILES notation for [2-[(9R,16S,19S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-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 acetate?

The canonical SMILES for [2-[(9R,16S,19S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-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 acetate is CC(=O)OCc1coc(-c2nc3oc2C24c5ccccc5N[C@@H]2Oc2ccc(cc24)C[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)C)n1.

What is the InChIKey of [2-[(9R,16S,19S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-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 acetate?

The InChIKey is BLSFDKXZGRKMPY-FSROORIQSA-N. The full InChI is InChI=1S/C35H37N5O8/c1-16(2)26-33-40-27(32-36-20(15-46-32)14-45-18(5)41)29(48-33)35-21-8-6-7-9-23(21)38-34(35)47-25-11-10-19(12-22(25)35)13-24(30(43)39-26)37-31(44)28(42)17(3)4/h6-12,15-17,24,26,28,34,38,42H,13-14H2,1-5H3,(H,37,44)(H,39,43)/t24-,26-,28-,34+,35?/m0/s1.

What are the key properties of [2-[(9R,16S,19S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-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 acetate?

[2-[(9R,16S,19S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-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 acetate has a molecular weight of 655.71 g/mol, XLogP of 3.74, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9R,16S,19S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-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 acetate is sourced from PubChem (CID 70675114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).