[difluoro-[2-[[(2S)-1-[(2S,4S)-4-[2-[[8-[[(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]amino]-8-oxooctyl]amino]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid

C64H83F2N8O13PS2 — CID 169067421

About [difluoro-[2-[[(2S)-1-[(2S,4S)-4-[2-[[8-[[(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]amino]-8-oxooctyl]amino]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid

[difluoro-[2-[[(2S)-1-[(2S,4S)-4-[2-[[8-[[(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]amino]-8-oxooctyl]amino]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid (PubChem CID 169067421) has the molecular formula C64H83F2N8O13PS2 and a molecular weight of 1305.51 g/mol. Its IUPAC name is [difluoro-[2-[[(2S)-1-[(2S,4S)-4-[2-[[8-[[(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]amino]-8-oxooctyl]amino]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid.

Molecular Properties

• Compound Name: [difluoro-[2-[[(2S)-1-[(2S,4S)-4-[2-[[8-[[(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]amino]-8-oxooctyl]amino]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
• PubChem CID: 169067421
• Molecular Formula: C64H83F2N8O13PS2
• Molecular Weight: 1305.51 g/mol
• Exact Mass: 1304.52
• IUPAC Name: [difluoro-[2-[[(2S)-1-[(2S,4S)-4-[2-[[8-[[(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]amino]-8-oxooctyl]amino]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCNC(=O)CO[C@H]2C[C@@H](C(=O)N3CCO[C@H](c4ccccc4)C3)N(C(=O)[C@@H](NC(=O)c3cc4cc(C(F)(F)P(=O)(O)O)ccc4s3)C(C)(C)C)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C64H83F2N8O13PS2/c1-38(40-20-22-42(23-21-40)54-39(2)68-37-89-54)69-57(78)47-31-45(75)33-73(47)60(81)55(62(3,4)5)70-52(76)19-15-10-9-11-16-26-67-53(77)36-87-46-32-48(59(80)72-27-28-86-49(35-72)41-17-13-12-14-18-41)74(34-46)61(82)56(63(6,7)8)71-58(79)51-30-43-29-44(24-25-50(43)90-51)64(65,66)88(83,84)85/h12-14,17-18,20-25,29-30,37-38,45-49,55-56,75H,9-11,15-16,19,26-28,31-36H2,1-8H3,(H,67,77)(H,69,78)(H,70,76)(H,71,79)(H2,83,84,85)/t38-,45+,46-,47-,48-,49-,55+,56+/m0/s1
• InChIKey: XMBUBAFRIFKSAR-BFKZOHAMSA-N
• XLogP: 8.12
• TPSA: 286.44 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1305.51
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	7
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 [difluoro-[2-[[(2S)-1-[(2S,4S)-4-[2-[[8-[[(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]amino]-8-oxooctyl]amino]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?

The IUPAC name of [difluoro-[2-[[(2S)-1-[(2S,4S)-4-[2-[[8-[[(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]amino]-8-oxooctyl]amino]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid (CID 169067421) is [difluoro-[2-[[(2S)-1-[(2S,4S)-4-[2-[[8-[[(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]amino]-8-oxooctyl]amino]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid.

What is the SMILES notation for [difluoro-[2-[[(2S)-1-[(2S,4S)-4-[2-[[8-[[(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]amino]-8-oxooctyl]amino]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?

The canonical SMILES for [difluoro-[2-[[(2S)-1-[(2S,4S)-4-[2-[[8-[[(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]amino]-8-oxooctyl]amino]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCNC(=O)CO[C@H]2C[C@@H](C(=O)N3CCO[C@H](c4ccccc4)C3)N(C(=O)[C@@H](NC(=O)c3cc4cc(C(F)(F)P(=O)(O)O)ccc4s3)C(C)(C)C)C2)C(C)(C)C)cc1.

What is the InChIKey of [difluoro-[2-[[(2S)-1-[(2S,4S)-4-[2-[[8-[[(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]amino]-8-oxooctyl]amino]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?

The InChIKey is XMBUBAFRIFKSAR-BFKZOHAMSA-N. The full InChI is InChI=1S/C64H83F2N8O13PS2/c1-38(40-20-22-42(23-21-40)54-39(2)68-37-89-54)69-57(78)47-31-45(75)33-73(47)60(81)55(62(3,4)5)70-52(76)19-15-10-9-11-16-26-67-53(77)36-87-46-32-48(59(80)72-27-28-86-49(35-72)41-17-13-12-14-18-41)74(34-46)61(82)56(63(6,7)8)71-58(79)51-30-43-29-44(24-25-50(43)90-51)64(65,66)88(83,84)85/h12-14,17-18,20-25,29-30,37-38,45-49,55-56,75H,9-11,15-16,19,26-28,31-36H2,1-8H3,(H,67,77)(H,69,78)(H,70,76)(H,71,79)(H2,83,84,85)/t38-,45+,46-,47-,48-,49-,55+,56+/m0/s1.

What are the key properties of [difluoro-[2-[[(2S)-1-[(2S,4S)-4-[2-[[8-[[(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]amino]-8-oxooctyl]amino]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?

[difluoro-[2-[[(2S)-1-[(2S,4S)-4-[2-[[8-[[(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]amino]-8-oxooctyl]amino]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid has a molecular weight of 1305.51 g/mol, XLogP of 8.12, 24 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [difluoro-[2-[[(2S)-1-[(2S,4S)-4-[2-[[8-[[(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]amino]-8-oxooctyl]amino]-2-oxoethoxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid is sourced from PubChem (CID 169067421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).