(2S)-2-[(2-bromoacetyl)amino]-N-[(2S)-1-[[(2S)-1-[4-[[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]amino]-1-oxopropan-2-yl]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide

C78H117BrFN5O25 — CID 176584377

About (2S)-2-[(2-bromoacetyl)amino]-N-[(2S)-1-[[(2S)-1-[4-[[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]amino]-1-oxopropan-2-yl]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide

(2S)-2-[(2-bromoacetyl)amino]-N-[(2S)-1-[[(2S)-1-[4-[[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]amino]-1-oxopropan-2-yl]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide (PubChem CID 176584377) has the molecular formula C78H117BrFN5O25 and a molecular weight of 1623.71 g/mol. Its IUPAC name is (2S)-2-[(2-bromoacetyl)amino]-N-[(2S)-1-[[(2S)-1-[4-[[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]amino]-1-oxopropan-2-yl]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2-bromoacetyl)amino]-N-[(2S)-1-[[(2S)-1-[4-[[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]amino]-1-oxopropan-2-yl]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide
• PubChem CID: 176584377
• Molecular Formula: C78H117BrFN5O25
• Molecular Weight: 1623.71 g/mol
• Exact Mass: 1621.72
• IUPAC Name: (2S)-2-[(2-bromoacetyl)amino]-N-[(2S)-1-[[(2S)-1-[4-[[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]amino]-1-oxopropan-2-yl]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide
• SMILES: COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CBr)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc(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)cc1CO
• InChI: InChI=1S/C78H117BrFN5O25/c1-54(83-73(95)65(84-70(92)51-79)8-6-7-20-81-69(91)18-21-97-24-25-99-28-29-101-32-33-103-36-37-105-40-41-107-44-45-108-43-42-106-39-38-104-35-34-102-31-30-100-27-26-98-23-22-96-5)71(93)82-55(2)72(94)85-64-16-11-57(47-59(64)52-86)46-56-9-12-58(13-10-56)74-109-68-49-63-62-15-14-60-48-61(88)17-19-75(60,3)77(62,80)66(89)50-76(63,4)78(68,110-74)67(90)53-87/h9-13,16-17,19,47-48,54-55,62-63,65-66,68,74,86-87,89H,6-8,14-15,18,20-46,49-53H2,1-5H3,(H,81,91)(H,82,93)(H,83,95)(H,84,92)(H,85,94)/t54-,55-,62-,63-,65-,66-,68+,74+,75-,76-,77-,78+/m0/s1
• InChIKey: PFTOHQKEAFDRGY-FSYZGZLBSA-N
• XLogP: 3.81
• TPSA: 378.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 58
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1623.71
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromoacetyl)amino]-N-[(2S)-1-[[(2S)-1-[4-[[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]amino]-1-oxopropan-2-yl]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide?

The IUPAC name of (2S)-2-[(2-bromoacetyl)amino]-N-[(2S)-1-[[(2S)-1-[4-[[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]amino]-1-oxopropan-2-yl]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide (CID 176584377) is (2S)-2-[(2-bromoacetyl)amino]-N-[(2S)-1-[[(2S)-1-[4-[[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]amino]-1-oxopropan-2-yl]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide.

What is the SMILES notation for (2S)-2-[(2-bromoacetyl)amino]-N-[(2S)-1-[[(2S)-1-[4-[[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]amino]-1-oxopropan-2-yl]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide?

The canonical SMILES for (2S)-2-[(2-bromoacetyl)amino]-N-[(2S)-1-[[(2S)-1-[4-[[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]amino]-1-oxopropan-2-yl]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide is COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CBr)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc(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)cc1CO.

What is the InChIKey of (2S)-2-[(2-bromoacetyl)amino]-N-[(2S)-1-[[(2S)-1-[4-[[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]amino]-1-oxopropan-2-yl]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide?

The InChIKey is PFTOHQKEAFDRGY-FSYZGZLBSA-N. The full InChI is InChI=1S/C78H117BrFN5O25/c1-54(83-73(95)65(84-70(92)51-79)8-6-7-20-81-69(91)18-21-97-24-25-99-28-29-101-32-33-103-36-37-105-40-41-107-44-45-108-43-42-106-39-38-104-35-34-102-31-30-100-27-26-98-23-22-96-5)71(93)82-55(2)72(94)85-64-16-11-57(47-59(64)52-86)46-56-9-12-58(13-10-56)74-109-68-49-63-62-15-14-60-48-61(88)17-19-75(60,3)77(62,80)66(89)50-76(63,4)78(68,110-74)67(90)53-87/h9-13,16-17,19,47-48,54-55,62-63,65-66,68,74,86-87,89H,6-8,14-15,18,20-46,49-53H2,1-5H3,(H,81,91)(H,82,93)(H,83,95)(H,84,92)(H,85,94)/t54-,55-,62-,63-,65-,66-,68+,74+,75-,76-,77-,78+/m0/s1.

What are the key properties of (2S)-2-[(2-bromoacetyl)amino]-N-[(2S)-1-[[(2S)-1-[4-[[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]amino]-1-oxopropan-2-yl]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide?

(2S)-2-[(2-bromoacetyl)amino]-N-[(2S)-1-[[(2S)-1-[4-[[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]amino]-1-oxopropan-2-yl]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide has a molecular weight of 1623.71 g/mol, XLogP of 3.81, 58 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-bromoacetyl)amino]-N-[(2S)-1-[[(2S)-1-[4-[[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]amino]-1-oxopropan-2-yl]-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanamide is sourced from PubChem (CID 176584377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).