[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[2-[4-[2-[1-[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]piperidin-4-yl]ethynyl]phenyl]ethylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid

C77H91F3N13O14PS — CID 167395925

About [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[2-[4-[2-[1-[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]piperidin-4-yl]ethynyl]phenyl]ethylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[2-[4-[2-[1-[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]piperidin-4-yl]ethynyl]phenyl]ethylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 167395925) has the molecular formula C77H91F3N13O14PS and a molecular weight of 1542.69 g/mol. Its IUPAC name is [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[2-[4-[2-[1-[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]piperidin-4-yl]ethynyl]phenyl]ethylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[2-[4-[2-[1-[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]piperidin-4-yl]ethynyl]phenyl]ethylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 167395925
• Molecular Formula: C77H91F3N13O14PS
• Molecular Weight: 1542.69 g/mol
• Exact Mass: 1541.62
• IUPAC Name: [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[2-[4-[2-[1-[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]piperidin-4-yl]ethynyl]phenyl]ethylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
• SMILES: Cc1ncsc1-c1ccc([C@H](CC(=O)N2CCC(C#Cc3ccc(CCNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]4CC[C@@H]5CCN(C)C[C@H](NC(=O)c6cc7cc(C(F)(F)P(=O)(O)O)ccc7[nH]6)C(=O)N54)c4ccccc4)cc3)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1
• InChI: InChI=1S/C77H91F3N13O14PS/c1-44-65(109-43-83-44)50-19-17-48(18-20-50)57(86-70(100)61-39-54(94)41-92(61)73(103)66(75(2,3)4)89-74(104)76(78)31-32-76)40-63(96)91-35-28-47(29-36-91)16-13-45-11-14-46(15-12-45)27-33-82-71(101)64(49-9-7-6-8-10-49)88-67(97)56(24-26-62(81)95)85-69(99)60-25-22-53-30-34-90(5)42-59(72(102)93(53)60)87-68(98)58-38-51-37-52(21-23-55(51)84-58)77(79,80)108(105,106)107/h6-12,14-15,17-21,23,37-38,43,47,53-54,56-57,59-61,64,66,84,94H,22,24-36,39-42H2,1-5H3,(H2,81,95)(H,82,101)(H,85,99)(H,86,100)(H,87,98)(H,88,97)(H,89,104)(H2,105,106,107)/t53-,54-,56+,57+,59+,60+,61+,64+,66-/m1/s1
• InChIKey: CMFMEUHCAPMJTR-PPRGYUCDSA-N
• XLogP: 5.42
• TPSA: 388.30 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1542.69
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[2-[4-[2-[1-[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]piperidin-4-yl]ethynyl]phenyl]ethylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[2-[4-[2-[1-[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]piperidin-4-yl]ethynyl]phenyl]ethylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid (CID 167395925) is [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[2-[4-[2-[1-[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]piperidin-4-yl]ethynyl]phenyl]ethylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[2-[4-[2-[1-[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]piperidin-4-yl]ethynyl]phenyl]ethylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[2-[4-[2-[1-[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]piperidin-4-yl]ethynyl]phenyl]ethylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid is Cc1ncsc1-c1ccc([C@H](CC(=O)N2CCC(C#Cc3ccc(CCNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]4CC[C@@H]5CCN(C)C[C@H](NC(=O)c6cc7cc(C(F)(F)P(=O)(O)O)ccc7[nH]6)C(=O)N54)c4ccccc4)cc3)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)cc1.

What is the InChIKey of [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[2-[4-[2-[1-[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]piperidin-4-yl]ethynyl]phenyl]ethylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid?

The InChIKey is CMFMEUHCAPMJTR-PPRGYUCDSA-N. The full InChI is InChI=1S/C77H91F3N13O14PS/c1-44-65(109-43-83-44)50-19-17-48(18-20-50)57(86-70(100)61-39-54(94)41-92(61)73(103)66(75(2,3)4)89-74(104)76(78)31-32-76)40-63(96)91-35-28-47(29-36-91)16-13-45-11-14-46(15-12-45)27-33-82-71(101)64(49-9-7-6-8-10-49)88-67(97)56(24-26-62(81)95)85-69(99)60-25-22-53-30-34-90(5)42-59(72(102)93(53)60)87-68(98)58-38-51-37-52(21-23-55(51)84-58)77(79,80)108(105,106)107/h6-12,14-15,17-21,23,37-38,43,47,53-54,56-57,59-61,64,66,84,94H,22,24-36,39-42H2,1-5H3,(H2,81,95)(H,82,101)(H,85,99)(H,86,100)(H,87,98)(H,88,97)(H,89,104)(H2,105,106,107)/t53-,54-,56+,57+,59+,60+,61+,64+,66-/m1/s1.

What are the key properties of [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[2-[4-[2-[1-[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]piperidin-4-yl]ethynyl]phenyl]ethylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[2-[4-[2-[1-[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]piperidin-4-yl]ethynyl]phenyl]ethylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 1542.69 g/mol, XLogP of 5.42, 25 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[2-[4-[2-[1-[(3S)-3-[[(2S,4R)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]piperidin-4-yl]ethynyl]phenyl]ethylamino]-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 167395925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).