[2-[2-[(2S,11R)-2-[[(2S)-5-amino-1-[2-fluoro-3-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]butyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid

C63H72FN8O14PS — CID 167711386

About [2-[2-[(2S,11R)-2-[[(2S)-5-amino-1-[2-fluoro-3-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]butyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid

[2-[2-[(2S,11R)-2-[[(2S)-5-amino-1-[2-fluoro-3-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]butyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid (PubChem CID 167711386) has the molecular formula C63H72FN8O14PS and a molecular weight of 1247.35 g/mol. Its IUPAC name is [2-[2-[(2S,11R)-2-[[(2S)-5-amino-1-[2-fluoro-3-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]butyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[2-[(2S,11R)-2-[[(2S)-5-amino-1-[2-fluoro-3-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]butyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid
• PubChem CID: 167711386
• Molecular Formula: C63H72FN8O14PS
• Molecular Weight: 1247.35 g/mol
• Exact Mass: 1246.46
• IUPAC Name: [2-[2-[(2S,11R)-2-[[(2S)-5-amino-1-[2-fluoro-3-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]butyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)OCCCCc2cccc(OC[C@H](CCC(N)=O)NC(=O)[C@@H]3Cc4cccc5c4N3C(=O)[C@@H](CC(=O)c3cc4cc(C(=O)P(=O)(O)O)ccc4[nH]3)CC5)c2F)C(C)(C)C)cc1
• InChI: InChI=1S/C63H72FN8O14PS/c1-34(36-15-18-39(19-16-36)55-35(2)66-33-88-55)67-57(76)48-30-45(73)31-71(48)60(79)56(63(3,4)5)70-62(81)85-25-7-6-10-37-11-9-14-51(53(37)64)86-32-44(22-24-52(65)75)68-58(77)49-28-40-13-8-12-38-17-20-41(59(78)72(49)54(38)40)29-50(74)47-27-43-26-42(21-23-46(43)69-47)61(80)87(82,83)84/h8-9,11-16,18-19,21,23,26-27,33-34,41,44-45,48-49,56,69,73H,6-7,10,17,20,22,24-25,28-32H2,1-5H3,(H2,65,75)(H,67,76)(H,68,77)(H,70,81)(H2,82,83,84)/t34-,41+,44-,45+,48-,49-,56+/m0/s1
• InChIKey: ZWUIYVONLSHCDV-FZCFOWFJSA-N
• XLogP: 7.28
• TPSA: 330.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1247.35
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2S,11R)-2-[[(2S)-5-amino-1-[2-fluoro-3-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]butyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid?

The IUPAC name of [2-[2-[(2S,11R)-2-[[(2S)-5-amino-1-[2-fluoro-3-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]butyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid (CID 167711386) is [2-[2-[(2S,11R)-2-[[(2S)-5-amino-1-[2-fluoro-3-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]butyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid.

What is the SMILES notation for [2-[2-[(2S,11R)-2-[[(2S)-5-amino-1-[2-fluoro-3-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]butyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid?

The canonical SMILES for [2-[2-[(2S,11R)-2-[[(2S)-5-amino-1-[2-fluoro-3-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]butyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)OCCCCc2cccc(OC[C@H](CCC(N)=O)NC(=O)[C@@H]3Cc4cccc5c4N3C(=O)[C@@H](CC(=O)c3cc4cc(C(=O)P(=O)(O)O)ccc4[nH]3)CC5)c2F)C(C)(C)C)cc1.

What is the InChIKey of [2-[2-[(2S,11R)-2-[[(2S)-5-amino-1-[2-fluoro-3-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]butyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid?

The InChIKey is ZWUIYVONLSHCDV-FZCFOWFJSA-N. The full InChI is InChI=1S/C63H72FN8O14PS/c1-34(36-15-18-39(19-16-36)55-35(2)66-33-88-55)67-57(76)48-30-45(73)31-71(48)60(79)56(63(3,4)5)70-62(81)85-25-7-6-10-37-11-9-14-51(53(37)64)86-32-44(22-24-52(65)75)68-58(77)49-28-40-13-8-12-38-17-20-41(59(78)72(49)54(38)40)29-50(74)47-27-43-26-42(21-23-46(43)69-47)61(80)87(82,83)84/h8-9,11-16,18-19,21,23,26-27,33-34,41,44-45,48-49,56,69,73H,6-7,10,17,20,22,24-25,28-32H2,1-5H3,(H2,65,75)(H,67,76)(H,68,77)(H,70,81)(H2,82,83,84)/t34-,41+,44-,45+,48-,49-,56+/m0/s1.

What are the key properties of [2-[2-[(2S,11R)-2-[[(2S)-5-amino-1-[2-fluoro-3-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]butyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid?

[2-[2-[(2S,11R)-2-[[(2S)-5-amino-1-[2-fluoro-3-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]butyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid has a molecular weight of 1247.35 g/mol, XLogP of 7.28, 24 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[(2S,11R)-2-[[(2S)-5-amino-1-[2-fluoro-3-[4-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]butyl]phenoxy]-5-oxopentan-2-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]acetyl]-1H-indole-5-carbonyl]phosphonic acid is sourced from PubChem (CID 167711386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).