(2S)-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-N-[3-[[3-[(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]pyrrol-1-yl]methyl]phenyl]-5-oxohexanamide

C43H51BrN4O10 — CID 176767824

About (2S)-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-N-[3-[[3-[(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]pyrrol-1-yl]methyl]phenyl]-5-oxohexanamide

(2S)-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-N-[3-[[3-[(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]pyrrol-1-yl]methyl]phenyl]-5-oxohexanamide (PubChem CID 176767824) has the molecular formula C43H51BrN4O10 and a molecular weight of 863.80 g/mol. Its IUPAC name is (2S)-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-N-[3-[[3-[(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]pyrrol-1-yl]methyl]phenyl]-5-oxohexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-N-[3-[[3-[(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]pyrrol-1-yl]methyl]phenyl]-5-oxohexanamide
• PubChem CID: 176767824
• Molecular Formula: C43H51BrN4O10
• Molecular Weight: 863.80 g/mol
• Exact Mass: 862.28
• IUPAC Name: (2S)-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-N-[3-[[3-[(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]pyrrol-1-yl]methyl]phenyl]-5-oxohexanamide
• SMILES: CC(=O)CC[C@H](NC(=O)CNC(=O)CBr)C(=O)Nc1cccc(Cn2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)c2)c1
• InChI: InChI=1S/C43H51BrN4O10/c1-24(50)7-10-32(47-37(55)20-45-36(54)19-44)39(56)46-28-6-4-5-25(15-28)21-48-14-12-26(22-48)40-57-35-17-31-30-9-8-27-16-29(51)11-13-41(27,2)38(30)33(52)18-42(31,3)43(35,58-40)34(53)23-49/h4-6,11-16,22,30-33,35,38,40,49,52H,7-10,17-21,23H2,1-3H3,(H,45,54)(H,46,56)(H,47,55)/t30-,31-,32-,33-,35+,38+,40+,41-,42-,43+/m0/s1
• InChIKey: SSRCFYAMDIJHMH-TWCOCJLPSA-N
• XLogP: 3.44
• TPSA: 202.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.80
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	5
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 (2S)-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-N-[3-[[3-[(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]pyrrol-1-yl]methyl]phenyl]-5-oxohexanamide?

The IUPAC name of (2S)-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-N-[3-[[3-[(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]pyrrol-1-yl]methyl]phenyl]-5-oxohexanamide (CID 176767824) is (2S)-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-N-[3-[[3-[(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]pyrrol-1-yl]methyl]phenyl]-5-oxohexanamide.

What is the SMILES notation for (2S)-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-N-[3-[[3-[(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]pyrrol-1-yl]methyl]phenyl]-5-oxohexanamide?

The canonical SMILES for (2S)-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-N-[3-[[3-[(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]pyrrol-1-yl]methyl]phenyl]-5-oxohexanamide is CC(=O)CC[C@H](NC(=O)CNC(=O)CBr)C(=O)Nc1cccc(Cn2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)c2)c1.

What is the InChIKey of (2S)-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-N-[3-[[3-[(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]pyrrol-1-yl]methyl]phenyl]-5-oxohexanamide?

The InChIKey is SSRCFYAMDIJHMH-TWCOCJLPSA-N. The full InChI is InChI=1S/C43H51BrN4O10/c1-24(50)7-10-32(47-37(55)20-45-36(54)19-44)39(56)46-28-6-4-5-25(15-28)21-48-14-12-26(22-48)40-57-35-17-31-30-9-8-27-16-29(51)11-13-41(27,2)38(30)33(52)18-42(31,3)43(35,58-40)34(53)23-49/h4-6,11-16,22,30-33,35,38,40,49,52H,7-10,17-21,23H2,1-3H3,(H,45,54)(H,46,56)(H,47,55)/t30-,31-,32-,33-,35+,38+,40+,41-,42-,43+/m0/s1.

What are the key properties of (2S)-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-N-[3-[[3-[(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]pyrrol-1-yl]methyl]phenyl]-5-oxohexanamide?

(2S)-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-N-[3-[[3-[(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]pyrrol-1-yl]methyl]phenyl]-5-oxohexanamide has a molecular weight of 863.80 g/mol, XLogP of 3.44, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(2-bromoacetyl)amino]acetyl]amino]-N-[3-[[3-[(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]pyrrol-1-yl]methyl]phenyl]-5-oxohexanamide is sourced from PubChem (CID 176767824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).