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

C44H63ClF2N3O8P — CID 118336012

IUPAC[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
SMILESCCCCCCCCCCCCCCCCOCCCOP(=O)(O)COc1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C44H63ClF2N3O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-56-24-18-25-58-59(54,55)32-57-36-21-22-37-38(33(2)51)30-49(40(37)27-36)31-42(52)50-29-35(46)26-41(50)44(53)48-28-34-19-17-20-39(45)43(34)47/h17,19-22,27,30,35,41H,3-16,18,23-26,28-29,31-32H2,1-2H3,(H,48,53)(H,54,55)/t35-,41+/m1/s1
InChIKeyRYWFHTSVWNBCNR-OCUJDILZSA-N
MW866.42 g/mol
LogP10.32
Rot. Bonds29

About [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(3-hexadecoxypropoxy)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-hexadecoxypropoxy)phosphinic acid (PubChem CID 118336012) has the molecular formula C44H63ClF2N3O8P and a molecular weight of 866.42 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-hexadecoxypropoxy)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-hexadecoxypropoxy)phosphinic acid
PubChem CID118336012
Molecular FormulaC44H63ClF2N3O8P
Molecular Weight866.42 g/mol
Exact Mass865.40
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-hexadecoxypropoxy)phosphinic acid
SMILESCCCCCCCCCCCCCCCCOCCCOP(=O)(O)COc1ccc2c(C(C)=O)cn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C44H63ClF2N3O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-56-24-18-25-58-59(54,55)32-57-36-21-22-37-38(33(2)51)30-49(40(37)27-36)31-42(52)50-29-35(46)26-41(50)44(53)48-28-34-19-17-20-39(45)43(34)47/h17,19-22,27,30,35,41H,3-16,18,23-26,28-29,31-32H2,1-2H3,(H,48,53)(H,54,55)/t35-,41+/m1/s1
InChIKeyRYWFHTSVWNBCNR-OCUJDILZSA-N
XLogP10.32
TPSA136.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.42
LogP ≤ 510.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-hexadecoxypropoxy)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-hexadecoxypropoxy)phosphinic acid (CID 118336012) is [3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(3-hexadecoxypropoxy)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-hexadecoxypropoxy)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-hexadecoxypropoxy)phosphinic acid is CCCCCCCCCCCCCCCCOCCCOP(=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-hexadecoxypropoxy)phosphinic acid?
The InChIKey is RYWFHTSVWNBCNR-OCUJDILZSA-N. The full InChI is InChI=1S/C44H63ClF2N3O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-56-24-18-25-58-59(54,55)32-57-36-21-22-37-38(33(2)51)30-49(40(37)27-36)31-42(52)50-29-35(46)26-41(50)44(53)48-28-34-19-17-20-39(45)43(34)47/h17,19-22,27,30,35,41H,3-16,18,23-26,28-29,31-32H2,1-2H3,(H,48,53)(H,54,55)/t35-,41+/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-hexadecoxypropoxy)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-hexadecoxypropoxy)phosphinic acid has a molecular weight of 866.42 g/mol, XLogP of 10.32, 29 rotatable bonds, 2 hydrogen bond donors, and 8 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-hexadecoxypropoxy)phosphinic acid is sourced from PubChem (CID 118336012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).