(4R)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[5-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]thiophen-2-yl]methyl]anilino]-5-oxopentanoic acid

C42H48BrN3O11S — CID 176767786

About (4R)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[5-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]thiophen-2-yl]methyl]anilino]-5-oxopentanoic acid

(4R)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[5-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]thiophen-2-yl]methyl]anilino]-5-oxopentanoic acid (PubChem CID 176767786) has the molecular formula C42H48BrN3O11S and a molecular weight of 882.83 g/mol. Its IUPAC name is (4R)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[5-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]thiophen-2-yl]methyl]anilino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[5-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]thiophen-2-yl]methyl]anilino]-5-oxopentanoic acid
• PubChem CID: 176767786
• Molecular Formula: C42H48BrN3O11S
• Molecular Weight: 882.83 g/mol
• Exact Mass: 881.22
• IUPAC Name: (4R)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[5-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]thiophen-2-yl]methyl]anilino]-5-oxopentanoic acid
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(Cc4ccc(NC(=O)[C@@H](CCC(=O)O)NC(=O)CNC(=O)CBr)cc4)s3)O[C@]12C(=O)CO
• InChI: InChI=1S/C42H48BrN3O11S/c1-40-14-13-25(48)16-23(40)5-9-27-28-17-33-42(32(50)21-47,41(28,2)18-30(49)37(27)40)57-39(56-33)31-11-8-26(58-31)15-22-3-6-24(7-4-22)45-38(55)29(10-12-36(53)54)46-35(52)20-44-34(51)19-43/h3-4,6-8,11,13-14,16,27-30,33,37,39,47,49H,5,9-10,12,15,17-21H2,1-2H3,(H,44,51)(H,45,55)(H,46,52)(H,53,54)/t27-,28-,29+,30-,33+,37+,39+,40-,41-,42+/m0/s1
• InChIKey: ZFIGFRIXQSSBMX-ABXBCWQCSA-N
• XLogP: 3.74
• TPSA: 217.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.83
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[5-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]thiophen-2-yl]methyl]anilino]-5-oxopentanoic acid?

The IUPAC name of (4R)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[5-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]thiophen-2-yl]methyl]anilino]-5-oxopentanoic acid (CID 176767786) is (4R)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[5-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]thiophen-2-yl]methyl]anilino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[5-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]thiophen-2-yl]methyl]anilino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[5-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]thiophen-2-yl]methyl]anilino]-5-oxopentanoic acid is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccc(Cc4ccc(NC(=O)[C@@H](CCC(=O)O)NC(=O)CNC(=O)CBr)cc4)s3)O[C@]12C(=O)CO.

What is the InChIKey of (4R)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[5-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]thiophen-2-yl]methyl]anilino]-5-oxopentanoic acid?

The InChIKey is ZFIGFRIXQSSBMX-ABXBCWQCSA-N. The full InChI is InChI=1S/C42H48BrN3O11S/c1-40-14-13-25(48)16-23(40)5-9-27-28-17-33-42(32(50)21-47,41(28,2)18-30(49)37(27)40)57-39(56-33)31-11-8-26(58-31)15-22-3-6-24(7-4-22)45-38(55)29(10-12-36(53)54)46-35(52)20-44-34(51)19-43/h3-4,6-8,11,13-14,16,27-30,33,37,39,47,49H,5,9-10,12,15,17-21H2,1-2H3,(H,44,51)(H,45,55)(H,46,52)(H,53,54)/t27-,28-,29+,30-,33+,37+,39+,40-,41-,42+/m0/s1.

What are the key properties of (4R)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[5-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]thiophen-2-yl]methyl]anilino]-5-oxopentanoic acid?

(4R)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[5-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]thiophen-2-yl]methyl]anilino]-5-oxopentanoic acid has a molecular weight of 882.83 g/mol, XLogP of 3.74, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-[4-[[5-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]thiophen-2-yl]methyl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 176767786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).