tert-butyl N-[(5S)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-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]phenyl]methyl]anilino]-5-[[2-[(2-bromoacetyl)amino]acetyl]amino]-6-oxohexyl]carbamate

C58H78BrF2N4O14P — CID 142601032

About tert-butyl N-[(5S)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-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]phenyl]methyl]anilino]-5-[[2-[(2-bromoacetyl)amino]acetyl]amino]-6-oxohexyl]carbamate

tert-butyl N-[(5S)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-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]phenyl]methyl]anilino]-5-[[2-[(2-bromoacetyl)amino]acetyl]amino]-6-oxohexyl]carbamate (PubChem CID 142601032) has the molecular formula C58H78BrF2N4O14P and a molecular weight of 1204.15 g/mol. Its IUPAC name is tert-butyl N-[(5S)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-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]phenyl]methyl]anilino]-5-[[2-[(2-bromoacetyl)amino]acetyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5S)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-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]phenyl]methyl]anilino]-5-[[2-[(2-bromoacetyl)amino]acetyl]amino]-6-oxohexyl]carbamate
• PubChem CID: 142601032
• Molecular Formula: C58H78BrF2N4O14P
• Molecular Weight: 1204.15 g/mol
• Exact Mass: 1202.44
• IUPAC Name: tert-butyl N-[(5S)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-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]phenyl]methyl]anilino]-5-[[2-[(2-bromoacetyl)amino]acetyl]amino]-6-oxohexyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)CNC(=O)CBr)C(=O)Nc1cccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)C(O)C[C@]5(C)[C@]4(C(=O)COP(=O)(OC(C)(C)C)OC(C)(C)C)O3)cc2)c1
• InChI: InChI=1S/C58H78BrF2N4O14P/c1-52(2,3)77-51(72)62-24-13-12-17-43(65-48(70)32-63-47(69)31-59)49(71)64-37-16-14-15-35(26-37)25-34-18-20-36(21-19-34)50-75-46-29-39-40-28-42(60)41-27-38(66)22-23-55(41,10)57(40,61)44(67)30-56(39,11)58(46,76-50)45(68)33-74-80(73,78-53(4,5)6)79-54(7,8)9/h14-16,18-23,26-27,39-40,42-44,46,50,67H,12-13,17,24-25,28-33H2,1-11H3,(H,62,72)(H,63,69)(H,64,71)(H,65,70)/t39-,40-,42-,43-,44?,46+,50+,55-,56-,57-,58+/m0/s1
• InChIKey: OEHPAMOQWSVMFV-NYUSSIEISA-N
• XLogP: 9.31
• TPSA: 243.22 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1204.15
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-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]phenyl]methyl]anilino]-5-[[2-[(2-bromoacetyl)amino]acetyl]amino]-6-oxohexyl]carbamate?

The IUPAC name of tert-butyl N-[(5S)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-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]phenyl]methyl]anilino]-5-[[2-[(2-bromoacetyl)amino]acetyl]amino]-6-oxohexyl]carbamate (CID 142601032) is tert-butyl N-[(5S)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-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]phenyl]methyl]anilino]-5-[[2-[(2-bromoacetyl)amino]acetyl]amino]-6-oxohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(5S)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-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]phenyl]methyl]anilino]-5-[[2-[(2-bromoacetyl)amino]acetyl]amino]-6-oxohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(5S)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-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]phenyl]methyl]anilino]-5-[[2-[(2-bromoacetyl)amino]acetyl]amino]-6-oxohexyl]carbamate is CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)CNC(=O)CBr)C(=O)Nc1cccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)C(O)C[C@]5(C)[C@]4(C(=O)COP(=O)(OC(C)(C)C)OC(C)(C)C)O3)cc2)c1.

What is the InChIKey of tert-butyl N-[(5S)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-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]phenyl]methyl]anilino]-5-[[2-[(2-bromoacetyl)amino]acetyl]amino]-6-oxohexyl]carbamate?

The InChIKey is OEHPAMOQWSVMFV-NYUSSIEISA-N. The full InChI is InChI=1S/C58H78BrF2N4O14P/c1-52(2,3)77-51(72)62-24-13-12-17-43(65-48(70)32-63-47(69)31-59)49(71)64-37-16-14-15-35(26-37)25-34-18-20-36(21-19-34)50-75-46-29-39-40-28-42(60)41-27-38(66)22-23-55(41,10)57(40,61)44(67)30-56(39,11)58(46,76-50)45(68)33-74-80(73,78-53(4,5)6)79-54(7,8)9/h14-16,18-23,26-27,39-40,42-44,46,50,67H,12-13,17,24-25,28-33H2,1-11H3,(H,62,72)(H,63,69)(H,64,71)(H,65,70)/t39-,40-,42-,43-,44?,46+,50+,55-,56-,57-,58+/m0/s1.

What are the key properties of tert-butyl N-[(5S)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-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]phenyl]methyl]anilino]-5-[[2-[(2-bromoacetyl)amino]acetyl]amino]-6-oxohexyl]carbamate?

tert-butyl N-[(5S)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-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]phenyl]methyl]anilino]-5-[[2-[(2-bromoacetyl)amino]acetyl]amino]-6-oxohexyl]carbamate has a molecular weight of 1204.15 g/mol, XLogP of 9.31, 20 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5S)-6-[3-[[4-[(1S,2S,4R,6R,8S,9S,12R,13S,19S)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-12,19-difluoro-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]phenyl]methyl]anilino]-5-[[2-[(2-bromoacetyl)amino]acetyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 142601032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).