[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]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]phenyl]methylphosphonic acid

C64H79N8O12PS — CID 155189504

About [4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]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]phenyl]methylphosphonic acid

[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]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]phenyl]methylphosphonic acid (PubChem CID 155189504) has the molecular formula C64H79N8O12PS and a molecular weight of 1215.42 g/mol. Its IUPAC name is [4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]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]phenyl]methylphosphonic acid.

Molecular Properties

• Compound Name: [4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]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]phenyl]methylphosphonic acid
• PubChem CID: 155189504
• Molecular Formula: C64H79N8O12PS
• Molecular Weight: 1215.42 g/mol
• Exact Mass: 1214.53
• IUPAC Name: [4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]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]phenyl]methylphosphonic acid
• SMILES: C/C(=C\C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@@H](CCC(N)=O)[C@@H](C)OCc1ccc(CCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c4scnc4C)cc2)C(C)(C)C)cc1)C3)c1ccc(CP(=O)(O)O)cc1
• InChI: InChI=1S/C64H79N8O12PS/c1-38(45-22-20-44(21-23-45)36-85(81,82)83)30-56(76)68-51-27-26-46-11-9-12-48-31-53(72(57(46)48)62(51)79)61(78)69-50(28-29-54(65)74)40(3)84-35-43-16-14-41(15-17-43)10-7-8-13-55(75)70-59(64(4,5)6)63(80)71-34-49(73)32-52(71)60(77)66-33-42-18-24-47(25-19-42)58-39(2)67-37-86-58/h9,11-12,14-25,30,37,40,49-53,59,73H,7-8,10,13,26-29,31-36H2,1-6H3,(H2,65,74)(H,66,77)(H,68,76)(H,69,78)(H,70,75)(H2,81,82,83)/b38-30+/t40-,49-,50+,51+,52+,53+,59-/m1/s1
• InChIKey: ZYFAWWXJBSGWSC-MLNWGKFPSA-N
• XLogP: 6.47
• TPSA: 299.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1215.42
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]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]phenyl]methylphosphonic acid?

The IUPAC name of [4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]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]phenyl]methylphosphonic acid (CID 155189504) is [4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]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]phenyl]methylphosphonic acid.

What is the SMILES notation for [4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]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]phenyl]methylphosphonic acid?

The canonical SMILES for [4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]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]phenyl]methylphosphonic acid is C/C(=C\C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@@H](CCC(N)=O)[C@@H](C)OCc1ccc(CCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c4scnc4C)cc2)C(C)(C)C)cc1)C3)c1ccc(CP(=O)(O)O)cc1.

What is the InChIKey of [4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]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]phenyl]methylphosphonic acid?

The InChIKey is ZYFAWWXJBSGWSC-MLNWGKFPSA-N. The full InChI is InChI=1S/C64H79N8O12PS/c1-38(45-22-20-44(21-23-45)36-85(81,82)83)30-56(76)68-51-27-26-46-11-9-12-48-31-53(72(57(46)48)62(51)79)61(78)69-50(28-29-54(65)74)40(3)84-35-43-16-14-41(15-17-43)10-7-8-13-55(75)70-59(64(4,5)6)63(80)71-34-49(73)32-52(71)60(77)66-33-42-18-24-47(25-19-42)58-39(2)67-37-86-58/h9,11-12,14-25,30,37,40,49-53,59,73H,7-8,10,13,26-29,31-36H2,1-6H3,(H2,65,74)(H,66,77)(H,68,76)(H,69,78)(H,70,75)(H2,81,82,83)/b38-30+/t40-,49-,50+,51+,52+,53+,59-/m1/s1.

What are the key properties of [4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]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]phenyl]methylphosphonic acid?

[4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]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]phenyl]methylphosphonic acid has a molecular weight of 1215.42 g/mol, XLogP of 6.47, 25 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-4-[[(2S,11S)-2-[[(2R,3S)-6-amino-2-[[4-[5-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-5-oxopentyl]phenyl]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]phenyl]methylphosphonic acid is sourced from PubChem (CID 155189504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).