[difluoro-[2-[[(2S)-1-[(3S)-7-[2-[[5-[[(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]-5-oxopentyl]amino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid

C67H81F2N8O12PS2 — CID 169067423

About [difluoro-[2-[[(2S)-1-[(3S)-7-[2-[[5-[[(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]-5-oxopentyl]amino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid

[difluoro-[2-[[(2S)-1-[(3S)-7-[2-[[5-[[(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]-5-oxopentyl]amino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid (PubChem CID 169067423) has the molecular formula C67H81F2N8O12PS2 and a molecular weight of 1323.53 g/mol. Its IUPAC name is [difluoro-[2-[[(2S)-1-[(3S)-7-[2-[[5-[[(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]-5-oxopentyl]amino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid.

Molecular Properties

• Compound Name: [difluoro-[2-[[(2S)-1-[(3S)-7-[2-[[5-[[(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]-5-oxopentyl]amino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid
• PubChem CID: 169067423
• Molecular Formula: C67H81F2N8O12PS2
• Molecular Weight: 1323.53 g/mol
• Exact Mass: 1322.51
• IUPAC Name: [difluoro-[2-[[(2S)-1-[(3S)-7-[2-[[5-[[(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]-5-oxopentyl]amino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-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)CCCCNC(=O)COc2ccc3c(c2)CN(C(=O)[C@@H](NC(=O)c2cc4cc(C(F)(F)P(=O)(O)O)ccc4s2)C(C)(C)C)[C@H](C(=O)N2CCC[C@H](c4ccccc4)C2)C3)C(C)(C)C)cc1
• InChI: InChI=1S/C67H81F2N8O12PS2/c1-39(41-19-21-43(22-20-41)57-40(2)71-38-91-57)72-60(81)51-33-49(78)36-77(51)63(84)58(65(3,4)5)73-55(79)18-12-13-27-70-56(80)37-89-50-25-23-44-31-52(62(83)75-28-14-17-45(34-75)42-15-10-9-11-16-42)76(35-47(44)30-50)64(85)59(66(6,7)8)74-61(82)54-32-46-29-48(24-26-53(46)92-54)67(68,69)90(86,87)88/h9-11,15-16,19-26,29-30,32,38-39,45,49,51-52,58-59,78H,12-14,17-18,27-28,31,33-37H2,1-8H3,(H,70,80)(H,72,81)(H,73,79)(H,74,82)(H2,86,87,88)/t39-,45-,49+,51-,52-,58+,59+/m0/s1
• InChIKey: DFEDTDQFWAZTDT-TYSTYOBKSA-N
• XLogP: 9.10
• TPSA: 277.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1323.53
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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-[(3S)-7-[2-[[5-[[(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]-5-oxopentyl]amino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?

The IUPAC name of [difluoro-[2-[[(2S)-1-[(3S)-7-[2-[[5-[[(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]-5-oxopentyl]amino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid (CID 169067423) is [difluoro-[2-[[(2S)-1-[(3S)-7-[2-[[5-[[(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]-5-oxopentyl]amino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-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-[(3S)-7-[2-[[5-[[(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]-5-oxopentyl]amino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?

The canonical SMILES for [difluoro-[2-[[(2S)-1-[(3S)-7-[2-[[5-[[(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]-5-oxopentyl]amino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-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)CCCCNC(=O)COc2ccc3c(c2)CN(C(=O)[C@@H](NC(=O)c2cc4cc(C(F)(F)P(=O)(O)O)ccc4s2)C(C)(C)C)[C@H](C(=O)N2CCC[C@H](c4ccccc4)C2)C3)C(C)(C)C)cc1.

What is the InChIKey of [difluoro-[2-[[(2S)-1-[(3S)-7-[2-[[5-[[(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]-5-oxopentyl]amino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?

The InChIKey is DFEDTDQFWAZTDT-TYSTYOBKSA-N. The full InChI is InChI=1S/C67H81F2N8O12PS2/c1-39(41-19-21-43(22-20-41)57-40(2)71-38-91-57)72-60(81)51-33-49(78)36-77(51)63(84)58(65(3,4)5)73-55(79)18-12-13-27-70-56(80)37-89-50-25-23-44-31-52(62(83)75-28-14-17-45(34-75)42-15-10-9-11-16-42)76(35-47(44)30-50)64(85)59(66(6,7)8)74-61(82)54-32-46-29-48(24-26-53(46)92-54)67(68,69)90(86,87)88/h9-11,15-16,19-26,29-30,32,38-39,45,49,51-52,58-59,78H,12-14,17-18,27-28,31,33-37H2,1-8H3,(H,70,80)(H,72,81)(H,73,79)(H,74,82)(H2,86,87,88)/t39-,45-,49+,51-,52-,58+,59+/m0/s1.

What are the key properties of [difluoro-[2-[[(2S)-1-[(3S)-7-[2-[[5-[[(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]-5-oxopentyl]amino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid?

[difluoro-[2-[[(2S)-1-[(3S)-7-[2-[[5-[[(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]-5-oxopentyl]amino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid has a molecular weight of 1323.53 g/mol, XLogP of 9.10, 21 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [difluoro-[2-[[(2S)-1-[(3S)-7-[2-[[5-[[(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]-5-oxopentyl]amino]-2-oxoethoxy]-3-[(3R)-3-phenylpiperidine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-1-benzothiophen-5-yl]methyl]phosphonic acid is sourced from PubChem (CID 169067423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).