tert-butyl (4S)-5-[3-[[5-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12-fluoro-11-hydroxy-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]-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-oxopentanoate

C54H72BrFN3O14PS — CID 176767904

About tert-butyl (4S)-5-[3-[[5-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12-fluoro-11-hydroxy-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]-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-oxopentanoate

tert-butyl (4S)-5-[3-[[5-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12-fluoro-11-hydroxy-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]-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-oxopentanoate (PubChem CID 176767904) has the molecular formula C54H72BrFN3O14PS and a molecular weight of 1149.12 g/mol. Its IUPAC name is tert-butyl (4S)-5-[3-[[5-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12-fluoro-11-hydroxy-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]-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-5-[3-[[5-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12-fluoro-11-hydroxy-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]-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-oxopentanoate
• PubChem CID: 176767904
• Molecular Formula: C54H72BrFN3O14PS
• Molecular Weight: 1149.12 g/mol
• Exact Mass: 1147.36
• IUPAC Name: tert-butyl (4S)-5-[3-[[5-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12-fluoro-11-hydroxy-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]-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-oxopentanoate
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)CNC(=O)CBr)C(=O)Nc1cccc(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)COP(=O)(OC(C)(C)C)OC(C)(C)C)O3)s2)c1
• InChI: InChI=1S/C54H72BrFN3O14PS/c1-48(2,3)70-45(65)20-18-38(59-44(64)29-57-43(63)28-55)46(66)58-33-14-12-13-31(23-33)24-35-16-19-39(75-35)47-69-42-26-37-36-17-15-32-25-34(60)21-22-51(32,10)53(36,56)40(61)27-52(37,11)54(42,71-47)41(62)30-68-74(67,72-49(4,5)6)73-50(7,8)9/h12-14,16,19,21-23,25,36-38,40,42,47,61H,15,17-18,20,24,26-30H2,1-11H3,(H,57,63)(H,58,66)(H,59,64)/t36-,37-,38-,40-,42+,47+,51-,52-,53-,54+/m0/s1
• InChIKey: FCJUXRQYHHGMQS-TWNOTBAGSA-N
• XLogP: 8.85
• TPSA: 231.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.12
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-[3-[[5-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12-fluoro-11-hydroxy-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]-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-oxopentanoate?

The IUPAC name of tert-butyl (4S)-5-[3-[[5-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12-fluoro-11-hydroxy-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]-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-oxopentanoate (CID 176767904) is tert-butyl (4S)-5-[3-[[5-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12-fluoro-11-hydroxy-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]-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4S)-5-[3-[[5-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12-fluoro-11-hydroxy-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]-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (4S)-5-[3-[[5-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12-fluoro-11-hydroxy-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]-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-oxopentanoate is CC(C)(C)OC(=O)CC[C@H](NC(=O)CNC(=O)CBr)C(=O)Nc1cccc(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)COP(=O)(OC(C)(C)C)OC(C)(C)C)O3)s2)c1.

What is the InChIKey of tert-butyl (4S)-5-[3-[[5-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12-fluoro-11-hydroxy-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]-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-oxopentanoate?

The InChIKey is FCJUXRQYHHGMQS-TWNOTBAGSA-N. The full InChI is InChI=1S/C54H72BrFN3O14PS/c1-48(2,3)70-45(65)20-18-38(59-44(64)29-57-43(63)28-55)46(66)58-33-14-12-13-31(23-33)24-35-16-19-39(75-35)47-69-42-26-37-36-17-15-32-25-34(60)21-22-51(32,10)53(36,56)40(61)27-52(37,11)54(42,71-47)41(62)30-68-74(67,72-49(4,5)6)73-50(7,8)9/h12-14,16,19,21-23,25,36-38,40,42,47,61H,15,17-18,20,24,26-30H2,1-11H3,(H,57,63)(H,58,66)(H,59,64)/t36-,37-,38-,40-,42+,47+,51-,52-,53-,54+/m0/s1.

What are the key properties of tert-butyl (4S)-5-[3-[[5-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12-fluoro-11-hydroxy-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]-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-oxopentanoate?

tert-butyl (4S)-5-[3-[[5-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12-fluoro-11-hydroxy-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]-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-oxopentanoate has a molecular weight of 1149.12 g/mol, XLogP of 8.85, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-5-[3-[[5-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12-fluoro-11-hydroxy-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]-4-[[2-[(2-bromoacetyl)amino]acetyl]amino]-5-oxopentanoate is sourced from PubChem (CID 176767904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).