[[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[(4-ethylphenyl)methoxy]-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]benzoyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C51H65N4O13P — CID 170201363

About [[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[(4-ethylphenyl)methoxy]-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]benzoyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[(4-ethylphenyl)methoxy]-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]benzoyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 170201363) has the molecular formula C51H65N4O13P and a molecular weight of 973.07 g/mol. Its IUPAC name is [[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[(4-ethylphenyl)methoxy]-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]benzoyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[(4-ethylphenyl)methoxy]-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]benzoyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 170201363
• Molecular Formula: C51H65N4O13P
• Molecular Weight: 973.07 g/mol
• Exact Mass: 972.43
• IUPAC Name: [[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[(4-ethylphenyl)methoxy]-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]benzoyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CCc1ccc(CO[C@H](C)[C@H](CCC(N)=O)NC(=O)[C@@H]2Cc3cccc4c3N2C(=O)[C@@H](NC(=O)/C=C(\C)c2ccc(C(=O)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc2)CC4)cc1
• InChI: InChI=1S/C51H65N4O13P/c1-10-33-14-16-34(17-15-33)28-64-32(3)39(24-25-42(52)56)54-45(58)41-27-38-13-11-12-36-22-23-40(46(59)55(41)44(36)38)53-43(57)26-31(2)35-18-20-37(21-19-35)47(60)69(63,67-29-65-48(61)50(4,5)6)68-30-66-49(62)51(7,8)9/h11-21,26,32,39-41H,10,22-25,27-30H2,1-9H3,(H2,52,56)(H,53,57)(H,54,58)/b31-26+/t32-,39+,40+,41+/m1/s1
• InChIKey: DFYBYSFOABPDHZ-WQIXTFCNSA-N
• XLogP: 6.86
• TPSA: 236.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.07
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[[(2R,3S)-6-amino-2-[(4-ethylphenyl)methoxy]-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]benzoyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[(4-ethylphenyl)methoxy]-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]benzoyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 170201363) is [[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[(4-ethylphenyl)methoxy]-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]benzoyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[(4-ethylphenyl)methoxy]-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]benzoyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[(4-ethylphenyl)methoxy]-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]benzoyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CCc1ccc(CO[C@H](C)[C@H](CCC(N)=O)NC(=O)[C@@H]2Cc3cccc4c3N2C(=O)[C@@H](NC(=O)/C=C(\C)c2ccc(C(=O)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc2)CC4)cc1.

What is the InChIKey of [[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[(4-ethylphenyl)methoxy]-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]benzoyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is DFYBYSFOABPDHZ-WQIXTFCNSA-N. The full InChI is InChI=1S/C51H65N4O13P/c1-10-33-14-16-34(17-15-33)28-64-32(3)39(24-25-42(52)56)54-45(58)41-27-38-13-11-12-36-22-23-40(46(59)55(41)44(36)38)53-43(57)26-31(2)35-18-20-37(21-19-35)47(60)69(63,67-29-65-48(61)50(4,5)6)68-30-66-49(62)51(7,8)9/h11-21,26,32,39-41H,10,22-25,27-30H2,1-9H3,(H2,52,56)(H,53,57)(H,54,58)/b31-26+/t32-,39+,40+,41+/m1/s1.

What are the key properties of [[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[(4-ethylphenyl)methoxy]-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]benzoyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?

[[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[(4-ethylphenyl)methoxy]-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]benzoyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 973.07 g/mol, XLogP of 6.86, 21 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[(4-ethylphenyl)methoxy]-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]benzoyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 170201363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).