(2S)-2-[(2-bromoacetyl)amino]-N-[(2S)-1-[5-[[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]-2-(hydroxymethyl)anilino]-1-oxopropan-2-yl]propanamide

C44H51BrFN3O10 — CID 174280942

About (2S)-2-[(2-bromoacetyl)amino]-N-[(2S)-1-[5-[[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]-2-(hydroxymethyl)anilino]-1-oxopropan-2-yl]propanamide

(2S)-2-[(2-bromoacetyl)amino]-N-[(2S)-1-[5-[[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]-2-(hydroxymethyl)anilino]-1-oxopropan-2-yl]propanamide (PubChem CID 174280942) has the molecular formula C44H51BrFN3O10 and a molecular weight of 880.80 g/mol. Its IUPAC name is (2S)-2-[(2-bromoacetyl)amino]-N-[(2S)-1-[5-[[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]-2-(hydroxymethyl)anilino]-1-oxopropan-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2-bromoacetyl)amino]-N-[(2S)-1-[5-[[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]-2-(hydroxymethyl)anilino]-1-oxopropan-2-yl]propanamide
• PubChem CID: 174280942
• Molecular Formula: C44H51BrFN3O10
• Molecular Weight: 880.80 g/mol
• Exact Mass: 879.27
• IUPAC Name: (2S)-2-[(2-bromoacetyl)amino]-N-[(2S)-1-[5-[[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]-2-(hydroxymethyl)anilino]-1-oxopropan-2-yl]propanamide
• SMILES: C[C@H](NC(=O)CBr)C(=O)N[C@@H](C)C(=O)Nc1cc(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)ccc1CO
• InChI: InChI=1S/C44H51BrFN3O10/c1-23(47-37(55)20-45)38(56)48-24(2)39(57)49-33-16-26(7-10-28(33)21-50)15-25-5-8-27(9-6-25)40-58-36-18-32-31-12-11-29-17-30(52)13-14-41(29,3)43(31,46)34(53)19-42(32,4)44(36,59-40)35(54)22-51/h5-10,13-14,16-17,23-24,31-32,34,36,40,50-51,53H,11-12,15,18-22H2,1-4H3,(H,47,55)(H,48,56)(H,49,57)/t23-,24-,31-,32-,34-,36+,40+,41-,42-,43-,44+/m0/s1
• InChIKey: XIUOCBMEJTTWCL-NWTAGQPRSA-N
• XLogP: 3.81
• TPSA: 200.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.80
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	6
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 (2S)-2-[(2-bromoacetyl)amino]-N-[(2S)-1-[5-[[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]-2-(hydroxymethyl)anilino]-1-oxopropan-2-yl]propanamide?

The IUPAC name of (2S)-2-[(2-bromoacetyl)amino]-N-[(2S)-1-[5-[[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]-2-(hydroxymethyl)anilino]-1-oxopropan-2-yl]propanamide (CID 174280942) is (2S)-2-[(2-bromoacetyl)amino]-N-[(2S)-1-[5-[[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]-2-(hydroxymethyl)anilino]-1-oxopropan-2-yl]propanamide.

What is the SMILES notation for (2S)-2-[(2-bromoacetyl)amino]-N-[(2S)-1-[5-[[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]-2-(hydroxymethyl)anilino]-1-oxopropan-2-yl]propanamide?

The canonical SMILES for (2S)-2-[(2-bromoacetyl)amino]-N-[(2S)-1-[5-[[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]-2-(hydroxymethyl)anilino]-1-oxopropan-2-yl]propanamide is C[C@H](NC(=O)CBr)C(=O)N[C@@H](C)C(=O)Nc1cc(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)ccc1CO.

What is the InChIKey of (2S)-2-[(2-bromoacetyl)amino]-N-[(2S)-1-[5-[[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]-2-(hydroxymethyl)anilino]-1-oxopropan-2-yl]propanamide?

The InChIKey is XIUOCBMEJTTWCL-NWTAGQPRSA-N. The full InChI is InChI=1S/C44H51BrFN3O10/c1-23(47-37(55)20-45)38(56)48-24(2)39(57)49-33-16-26(7-10-28(33)21-50)15-25-5-8-27(9-6-25)40-58-36-18-32-31-12-11-29-17-30(52)13-14-41(29,3)43(31,46)34(53)19-42(32,4)44(36,59-40)35(54)22-51/h5-10,13-14,16-17,23-24,31-32,34,36,40,50-51,53H,11-12,15,18-22H2,1-4H3,(H,47,55)(H,48,56)(H,49,57)/t23-,24-,31-,32-,34-,36+,40+,41-,42-,43-,44+/m0/s1.

What are the key properties of (2S)-2-[(2-bromoacetyl)amino]-N-[(2S)-1-[5-[[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]-2-(hydroxymethyl)anilino]-1-oxopropan-2-yl]propanamide?

(2S)-2-[(2-bromoacetyl)amino]-N-[(2S)-1-[5-[[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]-2-(hydroxymethyl)anilino]-1-oxopropan-2-yl]propanamide has a molecular weight of 880.80 g/mol, XLogP of 3.81, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-bromoacetyl)amino]-N-[(2S)-1-[5-[[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]-2-(hydroxymethyl)anilino]-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 174280942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).