[[4-[(E)-5-[(2S,11R)-2-[1-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]amino]ethenyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-4-oxopent-2-en-2-yl]benzoyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C45H60N3O11P — CID 167644795

About [[4-[(E)-5-[(2S,11R)-2-[1-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]amino]ethenyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-4-oxopent-2-en-2-yl]benzoyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[4-[(E)-5-[(2S,11R)-2-[1-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]amino]ethenyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-4-oxopent-2-en-2-yl]benzoyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 167644795) has the molecular formula C45H60N3O11P and a molecular weight of 849.96 g/mol. Its IUPAC name is [[4-[(E)-5-[(2S,11R)-2-[1-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]amino]ethenyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-4-oxopent-2-en-2-yl]benzoyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[4-[(E)-5-[(2S,11R)-2-[1-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]amino]ethenyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-4-oxopent-2-en-2-yl]benzoyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 167644795
• Molecular Formula: C45H60N3O11P
• Molecular Weight: 849.96 g/mol
• Exact Mass: 849.40
• IUPAC Name: [[4-[(E)-5-[(2S,11R)-2-[1-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]amino]ethenyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-4-oxopent-2-en-2-yl]benzoyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• SMILES: C=C(N[C@@H](CCC(N)=O)C(C)C)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](CC(=O)/C=C(\C)c1ccc(C(=O)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc1)CC3
• InChI: InChI=1S/C45H60N3O11P/c1-27(2)36(20-21-38(46)50)47-29(4)37-24-33-13-11-12-31-16-19-34(40(51)48(37)39(31)33)23-35(49)22-28(3)30-14-17-32(18-15-30)41(52)60(55,58-25-56-42(53)44(5,6)7)59-26-57-43(54)45(8,9)10/h11-15,17-18,22,27,34,36-37,47H,4,16,19-21,23-26H2,1-3,5-10H3,(H2,46,50)/b28-22+/t34-,36+,37+/m1/s1
• InChIKey: PRZADLCIPNWOKX-WEOVAOKWSA-N
• XLogP: 7.42
• TPSA: 197.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.96
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-[(E)-5-[(2S,11R)-2-[1-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]amino]ethenyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-4-oxopent-2-en-2-yl]benzoyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [[4-[(E)-5-[(2S,11R)-2-[1-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]amino]ethenyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-4-oxopent-2-en-2-yl]benzoyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 167644795) is [[4-[(E)-5-[(2S,11R)-2-[1-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]amino]ethenyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-4-oxopent-2-en-2-yl]benzoyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [[4-[(E)-5-[(2S,11R)-2-[1-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]amino]ethenyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-4-oxopent-2-en-2-yl]benzoyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [[4-[(E)-5-[(2S,11R)-2-[1-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]amino]ethenyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-4-oxopent-2-en-2-yl]benzoyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is C=C(N[C@@H](CCC(N)=O)C(C)C)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](CC(=O)/C=C(\C)c1ccc(C(=O)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc1)CC3.

What is the InChIKey of [[4-[(E)-5-[(2S,11R)-2-[1-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]amino]ethenyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-4-oxopent-2-en-2-yl]benzoyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is PRZADLCIPNWOKX-WEOVAOKWSA-N. The full InChI is InChI=1S/C45H60N3O11P/c1-27(2)36(20-21-38(46)50)47-29(4)37-24-33-13-11-12-31-16-19-34(40(51)48(37)39(31)33)23-35(49)22-28(3)30-14-17-32(18-15-30)41(52)60(55,58-25-56-42(53)44(5,6)7)59-26-57-43(54)45(8,9)10/h11-15,17-18,22,27,34,36-37,47H,4,16,19-21,23-26H2,1-3,5-10H3,(H2,46,50)/b28-22+/t34-,36+,37+/m1/s1.

What are the key properties of [[4-[(E)-5-[(2S,11R)-2-[1-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]amino]ethenyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-4-oxopent-2-en-2-yl]benzoyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

[[4-[(E)-5-[(2S,11R)-2-[1-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]amino]ethenyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-4-oxopent-2-en-2-yl]benzoyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 849.96 g/mol, XLogP of 7.42, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[(E)-5-[(2S,11R)-2-[1-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]amino]ethenyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]-4-oxopent-2-en-2-yl]benzoyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 167644795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).