[1-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propanoate

C39H49ClF2N3O11P — CID 118333628

IUPAC[1-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propanoate
SMILESCCC(=O)OC(OP(=O)(COc1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1)OC(OC(=O)CC)C(C)C)C(C)C
InChIInChI=1S/C39H49ClF2N3O11P/c1-8-34(48)53-38(22(3)4)55-57(51,56-39(23(5)6)54-35(49)9-2)21-52-27-13-14-28-29(24(7)46)19-44(31(28)16-27)20-33(47)45-18-26(41)15-32(45)37(50)43-17-25-11-10-12-30(40)36(25)42/h10-14,16,19,22-23,26,32,38-39H,8-9,15,17-18,20-21H2,1-7H3,(H,43,50)/t26-,32+,38?,39?,57?/m1/s1
InChIKeyDZLSGBLZGHHGDG-YMCHJZMUSA-N
MW840.25 g/mol
LogP7.32
Rot. Bonds19

About [1-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propanoate

[1-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propanoate (PubChem CID 118333628) has the molecular formula C39H49ClF2N3O11P and a molecular weight of 840.25 g/mol. Its IUPAC name is [1-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propanoate.

Molecular Properties

Compound Name[1-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propanoate
PubChem CID118333628
Molecular FormulaC39H49ClF2N3O11P
Molecular Weight840.25 g/mol
Exact Mass839.28
IUPAC Name[1-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propanoate
SMILESCCC(=O)OC(OP(=O)(COc1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1)OC(OC(=O)CC)C(C)C)C(C)C
InChIInChI=1S/C39H49ClF2N3O11P/c1-8-34(48)53-38(22(3)4)55-57(51,56-39(23(5)6)54-35(49)9-2)21-52-27-13-14-28-29(24(7)46)19-44(31(28)16-27)20-33(47)45-18-26(41)15-32(45)37(50)43-17-25-11-10-12-30(40)36(25)42/h10-14,16,19,22-23,26,32,38-39H,8-9,15,17-18,20-21H2,1-7H3,(H,43,50)/t26-,32+,38?,39?,57?/m1/s1
InChIKeyDZLSGBLZGHHGDG-YMCHJZMUSA-N
XLogP7.32
TPSA168.77 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.25
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propanoate?
The IUPAC name of [1-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propanoate (CID 118333628) is [1-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propanoate.
What is the SMILES notation for [1-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propanoate?
The canonical SMILES for [1-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propanoate is CCC(=O)OC(OP(=O)(COc1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1)OC(OC(=O)CC)C(C)C)C(C)C.
What is the InChIKey of [1-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propanoate?
The InChIKey is DZLSGBLZGHHGDG-YMCHJZMUSA-N. The full InChI is InChI=1S/C39H49ClF2N3O11P/c1-8-34(48)53-38(22(3)4)55-57(51,56-39(23(5)6)54-35(49)9-2)21-52-27-13-14-28-29(24(7)46)19-44(31(28)16-27)20-33(47)45-18-26(41)15-32(45)37(50)43-17-25-11-10-12-30(40)36(25)42/h10-14,16,19,22-23,26,32,38-39H,8-9,15,17-18,20-21H2,1-7H3,(H,43,50)/t26-,32+,38?,39?,57?/m1/s1.
What are the key properties of [1-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propanoate?
[1-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propanoate has a molecular weight of 840.25 g/mol, XLogP of 7.32, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(2-methyl-1-propanoyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propanoate is sourced from PubChem (CID 118333628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).