(2R,5S)-5-[3-[(2-bromoacetyl)amino]propanoylamino]-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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

C47H54BrF2N3O10 — CID 167662437

About (2R,5S)-5-[3-[(2-bromoacetyl)amino]propanoylamino]-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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-[3-[(2-bromoacetyl)amino]propanoylamino]-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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 167662437) has the molecular formula C47H54BrF2N3O10 and a molecular weight of 938.86 g/mol. Its IUPAC name is (2R,5S)-5-[3-[(2-bromoacetyl)amino]propanoylamino]-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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-[3-[(2-bromoacetyl)amino]propanoylamino]-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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: 167662437
• Molecular Formula: C47H54BrF2N3O10
• Molecular Weight: 938.86 g/mol
• Exact Mass: 937.30
• IUPAC Name: (2R,5S)-5-[3-[(2-bromoacetyl)amino]propanoylamino]-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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)CCNC(=O)CBr)C(=O)Nc1cccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6C[C@H](F)C7=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/C47H54BrF2N3O10/c1-25(16-36(56)26(2)52-40(59)13-15-51-41(60)23-48)42(61)53-30-7-5-6-28(18-30)17-27-8-10-29(11-9-27)43-62-39-21-32-33-20-35(49)34-19-31(55)12-14-44(34,3)46(33,50)37(57)22-45(32,4)47(39,63-43)38(58)24-54/h5-12,14,18-19,25-26,32-33,35,37,39,43,54,57H,13,15-17,20-24H2,1-4H3,(H,51,60)(H,52,59)(H,53,61)/t25-,26+,32+,33+,35+,37+,39-,43-,44+,45+,46+,47-/m1/s1
• InChIKey: SDGQIQZYNRBTET-SBSMEQQISA-N
• XLogP: 4.86
• TPSA: 197.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	938.86
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[3-[(2-bromoacetyl)amino]propanoylamino]-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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-[3-[(2-bromoacetyl)amino]propanoylamino]-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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 167662437) is (2R,5S)-5-[3-[(2-bromoacetyl)amino]propanoylamino]-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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-[3-[(2-bromoacetyl)amino]propanoylamino]-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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-[3-[(2-bromoacetyl)amino]propanoylamino]-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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)CCNC(=O)CBr)C(=O)Nc1cccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6C[C@H](F)C7=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-[3-[(2-bromoacetyl)amino]propanoylamino]-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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 SDGQIQZYNRBTET-SBSMEQQISA-N. The full InChI is InChI=1S/C47H54BrF2N3O10/c1-25(16-36(56)26(2)52-40(59)13-15-51-41(60)23-48)42(61)53-30-7-5-6-28(18-30)17-27-8-10-29(11-9-27)43-62-39-21-32-33-20-35(49)34-19-31(55)12-14-44(34,3)46(33,50)37(57)22-45(32,4)47(39,63-43)38(58)24-54/h5-12,14,18-19,25-26,32-33,35,37,39,43,54,57H,13,15-17,20-24H2,1-4H3,(H,51,60)(H,52,59)(H,53,61)/t25-,26+,32+,33+,35+,37+,39-,43-,44+,45+,46+,47-/m1/s1.

What are the key properties of (2R,5S)-5-[3-[(2-bromoacetyl)amino]propanoylamino]-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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-[3-[(2-bromoacetyl)amino]propanoylamino]-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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 938.86 g/mol, XLogP of 4.86, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[3-[(2-bromoacetyl)amino]propanoylamino]-N-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-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 167662437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).