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

C44H64ClFN3O8P — CID 126639537

IUPAC[3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
SMILESCCCCCCCCCCCCCCCCOCCCOP(=O)(O)COc1ccc2c(C(C)=O)cn(CC(=O)N3CCC[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C44H64ClFN3O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-55-27-19-28-57-58(53,54)33-56-36-23-24-37-38(34(2)50)31-48(41(37)29-36)32-42(51)49-25-18-22-40(49)44(52)47-30-35-20-17-21-39(45)43(35)46/h17,20-21,23-24,29,31,40H,3-16,18-19,22,25-28,30,32-33H2,1-2H3,(H,47,52)(H,53,54)/t40-/m0/s1
InChIKeyDTTHPDUFKFTSAM-FAIXQHPJSA-N
MW848.43 g/mol
LogP10.37
Rot. Bonds29

About [3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid

[3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid (PubChem CID 126639537) has the molecular formula C44H64ClFN3O8P and a molecular weight of 848.43 g/mol. Its IUPAC name is [3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid.

Molecular Properties

Compound Name[3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
PubChem CID126639537
Molecular FormulaC44H64ClFN3O8P
Molecular Weight848.43 g/mol
Exact Mass847.41
IUPAC Name[3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
SMILESCCCCCCCCCCCCCCCCOCCCOP(=O)(O)COc1ccc2c(C(C)=O)cn(CC(=O)N3CCC[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1
InChIInChI=1S/C44H64ClFN3O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-55-27-19-28-57-58(53,54)33-56-36-23-24-37-38(34(2)50)31-48(41(37)29-36)32-42(51)49-25-18-22-40(49)44(52)47-30-35-20-17-21-39(45)43(35)46/h17,20-21,23-24,29,31,40H,3-16,18-19,22,25-28,30,32-33H2,1-2H3,(H,47,52)(H,53,54)/t40-/m0/s1
InChIKeyDTTHPDUFKFTSAM-FAIXQHPJSA-N
XLogP10.37
TPSA136.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.43
LogP ≤ 510.37
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)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid?
The IUPAC name of [3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid (CID 126639537) is [3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid.
What is the SMILES notation for [3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid?
The canonical SMILES for [3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid is CCCCCCCCCCCCCCCCOCCCOP(=O)(O)COc1ccc2c(C(C)=O)cn(CC(=O)N3CCC[C@H]3C(=O)NCc3cccc(Cl)c3F)c2c1.
What is the InChIKey of [3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid?
The InChIKey is DTTHPDUFKFTSAM-FAIXQHPJSA-N. The full InChI is InChI=1S/C44H64ClFN3O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-55-27-19-28-57-58(53,54)33-56-36-23-24-37-38(34(2)50)31-48(41(37)29-36)32-42(51)49-25-18-22-40(49)44(52)47-30-35-20-17-21-39(45)43(35)46/h17,20-21,23-24,29,31,40H,3-16,18-19,22,25-28,30,32-33H2,1-2H3,(H,47,52)(H,53,54)/t40-/m0/s1.
What are the key properties of [3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid?
[3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid has a molecular weight of 848.43 g/mol, XLogP of 10.37, 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)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid is sourced from PubChem (CID 126639537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).