S-[2-[[[7-[[(8S,10aR)-3-acetyl-8-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]methylcarbamoyl]naphthalen-2-yl]-difluoromethyl]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate

C49H61F2N6O10PS2 — CID 170226078

IUPACS-[2-[[[7-[[(8S,10aR)-3-acetyl-8-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]methylcarbamoyl]naphthalen-2-yl]-difluoromethyl]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate
SMILESCC(=O)N1CC[C@H]2CC[C@@H](C(=O)N3C[C@@H](C#N)[C@H](c4cc[nH]c(=O)c4)C3)N2C(=O)C(CNC(=O)c2ccc3ccc(C(F)(F)P(=O)(OCCSC(=O)CC(C)C)OCCSC(=O)CC(C)C)cc3c2)C1
InChIInChI=1S/C49H61F2N6O10PS2/c1-30(2)20-44(60)69-18-16-66-68(65,67-17-19-70-45(61)21-31(3)4)49(50,51)39-9-8-33-6-7-35(22-36(33)23-39)46(62)54-26-38-28-55(32(5)58)15-13-40-10-11-42(57(40)47(38)63)48(64)56-27-37(25-52)41(29-56)34-12-14-53-43(59)24-34/h6-9,12,14,22-24,30-31,37-38,40-42H,10-11,13,15-21,26-29H2,1-5H3,(H,53,59)(H,54,62)/t37-,38?,40-,41+,42+/m1/s1
InChIKeySCSIVCFKOINHGE-WAYJVXDMSA-N
MW1027.16 g/mol
LogP7.14
Rot. Bonds19

About S-[2-[[[7-[[(8S,10aR)-3-acetyl-8-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]methylcarbamoyl]naphthalen-2-yl]-difluoromethyl]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate

S-[2-[[[7-[[(8S,10aR)-3-acetyl-8-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]methylcarbamoyl]naphthalen-2-yl]-difluoromethyl]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate (PubChem CID 170226078) has the molecular formula C49H61F2N6O10PS2 and a molecular weight of 1027.16 g/mol. Its IUPAC name is S-[2-[[[7-[[(8S,10aR)-3-acetyl-8-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]methylcarbamoyl]naphthalen-2-yl]-difluoromethyl]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate.

Molecular Properties

Compound NameS-[2-[[[7-[[(8S,10aR)-3-acetyl-8-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]methylcarbamoyl]naphthalen-2-yl]-difluoromethyl]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate
PubChem CID170226078
Molecular FormulaC49H61F2N6O10PS2
Molecular Weight1027.16 g/mol
Exact Mass1026.36
IUPAC NameS-[2-[[[7-[[(8S,10aR)-3-acetyl-8-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]methylcarbamoyl]naphthalen-2-yl]-difluoromethyl]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate
SMILESCC(=O)N1CC[C@H]2CC[C@@H](C(=O)N3C[C@@H](C#N)[C@H](c4cc[nH]c(=O)c4)C3)N2C(=O)C(CNC(=O)c2ccc3ccc(C(F)(F)P(=O)(OCCSC(=O)CC(C)C)OCCSC(=O)CC(C)C)cc3c2)C1
InChIInChI=1S/C49H61F2N6O10PS2/c1-30(2)20-44(60)69-18-16-66-68(65,67-17-19-70-45(61)21-31(3)4)49(50,51)39-9-8-33-6-7-35(22-36(33)23-39)46(62)54-26-38-28-55(32(5)58)15-13-40-10-11-42(57(40)47(38)63)48(64)56-27-37(25-52)41(29-56)34-12-14-53-43(59)24-34/h6-9,12,14,22-24,30-31,37-38,40-42H,10-11,13,15-21,26-29H2,1-5H3,(H,53,59)(H,54,62)/t37-,38?,40-,41+,42+/m1/s1
InChIKeySCSIVCFKOINHGE-WAYJVXDMSA-N
XLogP7.14
TPSA216.35 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.16
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze S-[2-[[[7-[[(8S,10aR)-3-acetyl-8-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]methylcarbamoyl]naphthalen-2-yl]-difluoromethyl]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[2-[[[7-[[(8S,10aR)-3-acetyl-8-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]methylcarbamoyl]naphthalen-2-yl]-difluoromethyl]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate?
The IUPAC name of S-[2-[[[7-[[(8S,10aR)-3-acetyl-8-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]methylcarbamoyl]naphthalen-2-yl]-difluoromethyl]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate (CID 170226078) is S-[2-[[[7-[[(8S,10aR)-3-acetyl-8-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]methylcarbamoyl]naphthalen-2-yl]-difluoromethyl]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate.
What is the SMILES notation for S-[2-[[[7-[[(8S,10aR)-3-acetyl-8-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]methylcarbamoyl]naphthalen-2-yl]-difluoromethyl]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate?
The canonical SMILES for S-[2-[[[7-[[(8S,10aR)-3-acetyl-8-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]methylcarbamoyl]naphthalen-2-yl]-difluoromethyl]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate is CC(=O)N1CC[C@H]2CC[C@@H](C(=O)N3C[C@@H](C#N)[C@H](c4cc[nH]c(=O)c4)C3)N2C(=O)C(CNC(=O)c2ccc3ccc(C(F)(F)P(=O)(OCCSC(=O)CC(C)C)OCCSC(=O)CC(C)C)cc3c2)C1.
What is the InChIKey of S-[2-[[[7-[[(8S,10aR)-3-acetyl-8-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]methylcarbamoyl]naphthalen-2-yl]-difluoromethyl]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate?
The InChIKey is SCSIVCFKOINHGE-WAYJVXDMSA-N. The full InChI is InChI=1S/C49H61F2N6O10PS2/c1-30(2)20-44(60)69-18-16-66-68(65,67-17-19-70-45(61)21-31(3)4)49(50,51)39-9-8-33-6-7-35(22-36(33)23-39)46(62)54-26-38-28-55(32(5)58)15-13-40-10-11-42(57(40)47(38)63)48(64)56-27-37(25-52)41(29-56)34-12-14-53-43(59)24-34/h6-9,12,14,22-24,30-31,37-38,40-42H,10-11,13,15-21,26-29H2,1-5H3,(H,53,59)(H,54,62)/t37-,38?,40-,41+,42+/m1/s1.
What are the key properties of S-[2-[[[7-[[(8S,10aR)-3-acetyl-8-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]methylcarbamoyl]naphthalen-2-yl]-difluoromethyl]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate?
S-[2-[[[7-[[(8S,10aR)-3-acetyl-8-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]methylcarbamoyl]naphthalen-2-yl]-difluoromethyl]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate has a molecular weight of 1027.16 g/mol, XLogP of 7.14, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[[7-[[(8S,10aR)-3-acetyl-8-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]methylcarbamoyl]naphthalen-2-yl]-difluoromethyl]-[2-(3-methylbutanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 3-methylbutanethioate is sourced from PubChem (CID 170226078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).