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

C54H72F2N3O13P — CID 171718856

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

tert-butyl (4S)-4-[(2-aminoacetyl)amino]-5-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-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]-difluoromethyl]anilino]-5-oxopentanoate (PubChem CID 171718856) has the molecular formula C54H72F2N3O13P and a molecular weight of 1040.15 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(2-aminoacetyl)amino]-5-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-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]-difluoromethyl]anilino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[(2-aminoacetyl)amino]-5-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-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]-difluoromethyl]anilino]-5-oxopentanoate
• PubChem CID: 171718856
• Molecular Formula: C54H72F2N3O13P
• Molecular Weight: 1040.15 g/mol
• Exact Mass: 1039.48
• IUPAC Name: tert-butyl (4S)-4-[(2-aminoacetyl)amino]-5-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-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]-difluoromethyl]anilino]-5-oxopentanoate
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)CN)C(=O)Nc1cccc(C(F)(F)c2ccc([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)COP(=O)(OC(C)(C)C)OC(C)(C)C)O3)cc2)c1
• InChI: InChI=1S/C54H72F2N3O13P/c1-48(2,3)69-44(64)22-21-39(59-43(63)29-57)46(65)58-35-14-12-13-34(25-35)54(55,56)32-17-15-31(16-18-32)47-68-42-27-38-37-20-19-33-26-36(60)23-24-51(33,10)45(37)40(61)28-52(38,11)53(42,70-47)41(62)30-67-73(66,71-49(4,5)6)72-50(7,8)9/h12-18,23-26,37-40,42,45,47,61H,19-22,27-30,57H2,1-11H3,(H,58,65)(H,59,63)/t37-,38-,39-,40-,42+,45+,47+,51-,52-,53+/m0/s1
• InChIKey: KPEAGLGQXHHJRC-NOFRGEECSA-N
• XLogP: 8.70
• TPSA: 228.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.15
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (4S)-4-[(2-aminoacetyl)amino]-5-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-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]-difluoromethyl]anilino]-5-oxopentanoate (CID 171718856) is tert-butyl (4S)-4-[(2-aminoacetyl)amino]-5-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-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]-difluoromethyl]anilino]-5-oxopentanoate.

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

The canonical SMILES for tert-butyl (4S)-4-[(2-aminoacetyl)amino]-5-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-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]-difluoromethyl]anilino]-5-oxopentanoate is CC(C)(C)OC(=O)CC[C@H](NC(=O)CN)C(=O)Nc1cccc(C(F)(F)c2ccc([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)COP(=O)(OC(C)(C)C)OC(C)(C)C)O3)cc2)c1.

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

The InChIKey is KPEAGLGQXHHJRC-NOFRGEECSA-N. The full InChI is InChI=1S/C54H72F2N3O13P/c1-48(2,3)69-44(64)22-21-39(59-43(63)29-57)46(65)58-35-14-12-13-34(25-35)54(55,56)32-17-15-31(16-18-32)47-68-42-27-38-37-20-19-33-26-36(60)23-24-51(33,10)45(37)40(61)28-52(38,11)53(42,70-47)41(62)30-67-73(66,71-49(4,5)6)72-50(7,8)9/h12-18,23-26,37-40,42,45,47,61H,19-22,27-30,57H2,1-11H3,(H,58,65)(H,59,63)/t37-,38-,39-,40-,42+,45+,47+,51-,52-,53+/m0/s1.

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

tert-butyl (4S)-4-[(2-aminoacetyl)amino]-5-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-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]-difluoromethyl]anilino]-5-oxopentanoate has a molecular weight of 1040.15 g/mol, XLogP of 8.70, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[(2-aminoacetyl)amino]-5-[3-[[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-8-[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]acetyl]-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]-difluoromethyl]anilino]-5-oxopentanoate is sourced from PubChem (CID 171718856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).