(2R,5S)-5-[(2-bromoacetyl)amino]-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-2-methyl-4-oxohexanamide

C44H50BrFN2O9 — CID 167688410

About (2R,5S)-5-[(2-bromoacetyl)amino]-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-2-methyl-4-oxohexanamide

(2R,5S)-5-[(2-bromoacetyl)amino]-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-2-methyl-4-oxohexanamide (PubChem CID 167688410) has the molecular formula C44H50BrFN2O9 and a molecular weight of 849.79 g/mol. Its IUPAC name is (2R,5S)-5-[(2-bromoacetyl)amino]-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-2-methyl-4-oxohexanamide.

Molecular Properties

• Compound Name: (2R,5S)-5-[(2-bromoacetyl)amino]-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-2-methyl-4-oxohexanamide
• PubChem CID: 167688410
• Molecular Formula: C44H50BrFN2O9
• Molecular Weight: 849.79 g/mol
• Exact Mass: 848.27
• IUPAC Name: (2R,5S)-5-[(2-bromoacetyl)amino]-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-2-methyl-4-oxohexanamide
• SMILES: C[C@H](CC(=O)[C@H](C)NC(=O)CBr)C(=O)Nc1cccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)c1
• InChI: InChI=1S/C44H50BrFN2O9/c1-24(16-34(51)25(2)47-38(54)22-45)39(55)48-30-7-5-6-27(18-30)17-26-8-10-28(11-9-26)40-56-37-20-33-32-13-12-29-19-31(50)14-15-41(29,3)43(32,46)35(52)21-42(33,4)44(37,57-40)36(53)23-49/h5-11,14-15,18-19,24-25,32-33,35,37,40,49,52H,12-13,16-17,20-23H2,1-4H3,(H,47,54)(H,48,55)/t24-,25+,32+,33+,35+,37-,40-,41+,42+,43+,44-/m1/s1
• InChIKey: WOFKIQWMWNIBOR-WQIDDNGKSA-N
• XLogP: 5.41
• TPSA: 168.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.79
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(2-bromoacetyl)amino]-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-2-methyl-4-oxohexanamide?

The IUPAC name of (2R,5S)-5-[(2-bromoacetyl)amino]-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-2-methyl-4-oxohexanamide (CID 167688410) is (2R,5S)-5-[(2-bromoacetyl)amino]-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-2-methyl-4-oxohexanamide.

What is the SMILES notation for (2R,5S)-5-[(2-bromoacetyl)amino]-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-2-methyl-4-oxohexanamide?

The canonical SMILES for (2R,5S)-5-[(2-bromoacetyl)amino]-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-2-methyl-4-oxohexanamide is C[C@H](CC(=O)[C@H](C)NC(=O)CBr)C(=O)Nc1cccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)c1.

What is the InChIKey of (2R,5S)-5-[(2-bromoacetyl)amino]-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-2-methyl-4-oxohexanamide?

The InChIKey is WOFKIQWMWNIBOR-WQIDDNGKSA-N. The full InChI is InChI=1S/C44H50BrFN2O9/c1-24(16-34(51)25(2)47-38(54)22-45)39(55)48-30-7-5-6-27(18-30)17-26-8-10-28(11-9-26)40-56-37-20-33-32-13-12-29-19-31(50)14-15-41(29,3)43(32,46)35(52)21-42(33,4)44(37,57-40)36(53)23-49/h5-11,14-15,18-19,24-25,32-33,35,37,40,49,52H,12-13,16-17,20-23H2,1-4H3,(H,47,54)(H,48,55)/t24-,25+,32+,33+,35+,37-,40-,41+,42+,43+,44-/m1/s1.

What are the key properties of (2R,5S)-5-[(2-bromoacetyl)amino]-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-2-methyl-4-oxohexanamide?

(2R,5S)-5-[(2-bromoacetyl)amino]-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-2-methyl-4-oxohexanamide has a molecular weight of 849.79 g/mol, XLogP of 5.41, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[(2-bromoacetyl)amino]-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]methyl]phenyl]-2-methyl-4-oxohexanamide is sourced from PubChem (CID 167688410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).