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

C38H47ClF2N3O11P — CID 118330339

IUPAC[1-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(1-acetyloxy-2-methylpropoxy)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(C)=O)C(C)C)C(C)C
InChIInChI=1S/C38H47ClF2N3O11P/c1-8-34(48)53-38(22(4)5)55-56(50,54-37(21(2)3)52-24(7)46)20-51-27-12-13-28-29(23(6)45)18-43(31(28)15-27)19-33(47)44-17-26(40)14-32(44)36(49)42-16-25-10-9-11-30(39)35(25)41/h9-13,15,18,21-22,26,32,37-38H,8,14,16-17,19-20H2,1-7H3,(H,42,49)/t26-,32+,37?,38?,56?/m1/s1
InChIKeyMEJRNVYXVBTHDB-QIXSQMIWSA-N
MW826.23 g/mol
LogP6.93
Rot. Bonds18

About [1-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(1-acetyloxy-2-methylpropoxy)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-(1-acetyloxy-2-methylpropoxy)phosphoryl]oxy-2-methylpropyl] propanoate (PubChem CID 118330339) has the molecular formula C38H47ClF2N3O11P and a molecular weight of 826.23 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-(1-acetyloxy-2-methylpropoxy)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-(1-acetyloxy-2-methylpropoxy)phosphoryl]oxy-2-methylpropyl] propanoate
PubChem CID118330339
Molecular FormulaC38H47ClF2N3O11P
Molecular Weight826.23 g/mol
Exact Mass825.26
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-(1-acetyloxy-2-methylpropoxy)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(C)=O)C(C)C)C(C)C
InChIInChI=1S/C38H47ClF2N3O11P/c1-8-34(48)53-38(22(4)5)55-56(50,54-37(21(2)3)52-24(7)46)20-51-27-12-13-28-29(23(6)45)18-43(31(28)15-27)19-33(47)44-17-26(40)14-32(44)36(49)42-16-25-10-9-11-30(39)35(25)41/h9-13,15,18,21-22,26,32,37-38H,8,14,16-17,19-20H2,1-7H3,(H,42,49)/t26-,32+,37?,38?,56?/m1/s1
InChIKeyMEJRNVYXVBTHDB-QIXSQMIWSA-N
XLogP6.93
TPSA168.77 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.23
LogP ≤ 56.93
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-(1-acetyloxy-2-methylpropoxy)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-(1-acetyloxy-2-methylpropoxy)phosphoryl]oxy-2-methylpropyl] propanoate (CID 118330339) is [1-[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(1-acetyloxy-2-methylpropoxy)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-(1-acetyloxy-2-methylpropoxy)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-(1-acetyloxy-2-methylpropoxy)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(C)=O)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-(1-acetyloxy-2-methylpropoxy)phosphoryl]oxy-2-methylpropyl] propanoate?
The InChIKey is MEJRNVYXVBTHDB-QIXSQMIWSA-N. The full InChI is InChI=1S/C38H47ClF2N3O11P/c1-8-34(48)53-38(22(4)5)55-56(50,54-37(21(2)3)52-24(7)46)20-51-27-12-13-28-29(23(6)45)18-43(31(28)15-27)19-33(47)44-17-26(40)14-32(44)36(49)42-16-25-10-9-11-30(39)35(25)41/h9-13,15,18,21-22,26,32,37-38H,8,14,16-17,19-20H2,1-7H3,(H,42,49)/t26-,32+,37?,38?,56?/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-(1-acetyloxy-2-methylpropoxy)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-(1-acetyloxy-2-methylpropoxy)phosphoryl]oxy-2-methylpropyl] propanoate has a molecular weight of 826.23 g/mol, XLogP of 6.93, 18 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-(1-acetyloxy-2-methylpropoxy)phosphoryl]oxy-2-methylpropyl] propanoate is sourced from PubChem (CID 118330339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).