[[4-[(E)-4-[[(2S,11S)-2-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C43H59N4O11P — CID 155188808

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

[[4-[(E)-4-[[(2S,11S)-2-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 155188808) has the molecular formula C43H59N4O11P and a molecular weight of 838.94 g/mol. Its IUPAC name is [[4-[(E)-4-[[(2S,11S)-2-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[4-[(E)-4-[[(2S,11S)-2-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 155188808
• Molecular Formula: C43H59N4O11P
• Molecular Weight: 838.94 g/mol
• Exact Mass: 838.39
• IUPAC Name: [[4-[(E)-4-[[(2S,11S)-2-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• SMILES: C/C(=C\C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@@H](CCC(N)=O)C(C)C)C3)c1ccc(CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C43H59N4O11P/c1-26(2)32(19-20-35(44)48)46-38(50)34-22-31-12-10-11-30-17-18-33(39(51)47(34)37(30)31)45-36(49)21-27(3)29-15-13-28(14-16-29)23-59(54,57-24-55-40(52)42(4,5)6)58-25-56-41(53)43(7,8)9/h10-16,21,26,32-34H,17-20,22-25H2,1-9H3,(H2,44,48)(H,45,49)(H,46,50)/b27-21+/t32-,33-,34-/m0/s1
• InChIKey: CILJYOSLXDLZTR-NSYDCUSHSA-N
• XLogP: 5.70
• TPSA: 209.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.94
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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)-4-[[(2S,11S)-2-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [[4-[(E)-4-[[(2S,11S)-2-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 155188808) is [[4-[(E)-4-[[(2S,11S)-2-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

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

The canonical SMILES for [[4-[(E)-4-[[(2S,11S)-2-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is C/C(=C\C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@@H](CCC(N)=O)C(C)C)C3)c1ccc(CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc1.

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

The InChIKey is CILJYOSLXDLZTR-NSYDCUSHSA-N. The full InChI is InChI=1S/C43H59N4O11P/c1-26(2)32(19-20-35(44)48)46-38(50)34-22-31-12-10-11-30-17-18-33(39(51)47(34)37(30)31)45-36(49)21-27(3)29-15-13-28(14-16-29)23-59(54,57-24-55-40(52)42(4,5)6)58-25-56-41(53)43(7,8)9/h10-16,21,26,32-34H,17-20,22-25H2,1-9H3,(H2,44,48)(H,45,49)(H,46,50)/b27-21+/t32-,33-,34-/m0/s1.

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

[[4-[(E)-4-[[(2S,11S)-2-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 838.94 g/mol, XLogP of 5.70, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[(E)-4-[[(2S,11S)-2-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]-4-oxobut-2-en-2-yl]phenyl]methyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 155188808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).