[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-[3-(4-hexoxybutoxy)propoxy]phosphinic acid

C38H51ClF2N3O9P — CID 129106707

IUPAC[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-[3-(4-hexoxybutoxy)propoxy]phosphinic acid
SMILESCCCCCCOCCCCOCCCOP(=O)(O)COc1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C38H51ClF2N3O9P/c1-3-4-5-6-15-50-16-7-8-17-51-18-10-19-53-54(48,49)26-52-30-13-14-31-32(27(2)45)24-43(34(31)21-30)25-36(46)44-23-29(40)20-35(44)38(47)42-22-28-11-9-12-33(39)37(28)41/h9,11-14,21,24,29,35H,3-8,10,15-20,22-23,25-26H2,1-2H3,(H,42,47)(H,48,49)/t29-,35+/m1/s1
InChIKeyJJSSHPZKIZSSIP-UYHPJTEGSA-N
MW798.26 g/mol
LogP7.21
Rot. Bonds24

About [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-[3-(4-hexoxybutoxy)propoxy]phosphinic acid

[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-[3-(4-hexoxybutoxy)propoxy]phosphinic acid (PubChem CID 129106707) has the molecular formula C38H51ClF2N3O9P and a molecular weight of 798.26 g/mol. Its IUPAC name is [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-[3-(4-hexoxybutoxy)propoxy]phosphinic acid.

Molecular Properties

Compound Name[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-[3-(4-hexoxybutoxy)propoxy]phosphinic acid
PubChem CID129106707
Molecular FormulaC38H51ClF2N3O9P
Molecular Weight798.26 g/mol
Exact Mass797.30
IUPAC Name[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-[3-(4-hexoxybutoxy)propoxy]phosphinic acid
SMILESCCCCCCOCCCCOCCCOP(=O)(O)COc1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C38H51ClF2N3O9P/c1-3-4-5-6-15-50-16-7-8-17-51-18-10-19-53-54(48,49)26-52-30-13-14-31-32(27(2)45)24-43(34(31)21-30)25-36(46)44-23-29(40)20-35(44)38(47)42-22-28-11-9-12-33(39)37(28)41/h9,11-14,21,24,29,35H,3-8,10,15-20,22-23,25-26H2,1-2H3,(H,42,47)(H,48,49)/t29-,35+/m1/s1
InChIKeyJJSSHPZKIZSSIP-UYHPJTEGSA-N
XLogP7.21
TPSA145.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.26
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-[3-(4-hexoxybutoxy)propoxy]phosphinic acid?
The IUPAC name of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-[3-(4-hexoxybutoxy)propoxy]phosphinic acid (CID 129106707) is [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-[3-(4-hexoxybutoxy)propoxy]phosphinic acid.
What is the SMILES notation for [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-[3-(4-hexoxybutoxy)propoxy]phosphinic acid?
The canonical SMILES for [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-[3-(4-hexoxybutoxy)propoxy]phosphinic acid is CCCCCCOCCCCOCCCOP(=O)(O)COc1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1.
What is the InChIKey of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-[3-(4-hexoxybutoxy)propoxy]phosphinic acid?
The InChIKey is JJSSHPZKIZSSIP-UYHPJTEGSA-N. The full InChI is InChI=1S/C38H51ClF2N3O9P/c1-3-4-5-6-15-50-16-7-8-17-51-18-10-19-53-54(48,49)26-52-30-13-14-31-32(27(2)45)24-43(34(31)21-30)25-36(46)44-23-29(40)20-35(44)38(47)42-22-28-11-9-12-33(39)37(28)41/h9,11-14,21,24,29,35H,3-8,10,15-20,22-23,25-26H2,1-2H3,(H,42,47)(H,48,49)/t29-,35+/m1/s1.
What are the key properties of [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-[3-(4-hexoxybutoxy)propoxy]phosphinic acid?
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-[3-(4-hexoxybutoxy)propoxy]phosphinic acid has a molecular weight of 798.26 g/mol, XLogP of 7.21, 24 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-[3-(4-hexoxybutoxy)propoxy]phosphinic acid is sourced from PubChem (CID 129106707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).