[1-[[6-(dibutoxyphosphorylmethoxy)-3-pyridinyl]methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate

C29H39Cl2N4O6PS — CID 89222468

IUPAC[1-[[6-(dibutoxyphosphorylmethoxy)-3-pyridinyl]methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate
SMILESCCCCOP(=O)(COc1ccc(Cn2c(COC(N)=O)nc(C(C)C)c2Sc2cc(Cl)cc(Cl)c2)cn1)OCCCC
InChIInChI=1S/C29H39Cl2N4O6PS/c1-5-7-11-40-42(37,41-12-8-6-2)19-39-26-10-9-21(16-33-26)17-35-25(18-38-29(32)36)34-27(20(3)4)28(35)43-24-14-22(30)13-23(31)15-24/h9-10,13-16,20H,5-8,11-12,17-19H2,1-4H3,(H2,32,36)
InChIKeyIUNWPFRDCFREAY-UHFFFAOYSA-N
MW673.60 g/mol
LogP8.67
Rot. Bonds18

About [1-[[6-(dibutoxyphosphorylmethoxy)-3-pyridinyl]methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate

[1-[[6-(dibutoxyphosphorylmethoxy)-3-pyridinyl]methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate (PubChem CID 89222468) has the molecular formula C29H39Cl2N4O6PS and a molecular weight of 673.60 g/mol. Its IUPAC name is [1-[[6-(dibutoxyphosphorylmethoxy)-3-pyridinyl]methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate.

Molecular Properties

Compound Name[1-[[6-(dibutoxyphosphorylmethoxy)-3-pyridinyl]methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate
PubChem CID89222468
Molecular FormulaC29H39Cl2N4O6PS
Molecular Weight673.60 g/mol
Exact Mass672.17
IUPAC Name[1-[[6-(dibutoxyphosphorylmethoxy)-3-pyridinyl]methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate
SMILESCCCCOP(=O)(COc1ccc(Cn2c(COC(N)=O)nc(C(C)C)c2Sc2cc(Cl)cc(Cl)c2)cn1)OCCCC
InChIInChI=1S/C29H39Cl2N4O6PS/c1-5-7-11-40-42(37,41-12-8-6-2)19-39-26-10-9-21(16-33-26)17-35-25(18-38-29(32)36)34-27(20(3)4)28(35)43-24-14-22(30)13-23(31)15-24/h9-10,13-16,20H,5-8,11-12,17-19H2,1-4H3,(H2,32,36)
InChIKeyIUNWPFRDCFREAY-UHFFFAOYSA-N
XLogP8.67
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.60
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 [1-[[6-(dibutoxyphosphorylmethoxy)-3-pyridinyl]methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate?
The IUPAC name of [1-[[6-(dibutoxyphosphorylmethoxy)-3-pyridinyl]methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate (CID 89222468) is [1-[[6-(dibutoxyphosphorylmethoxy)-3-pyridinyl]methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate.
What is the SMILES notation for [1-[[6-(dibutoxyphosphorylmethoxy)-3-pyridinyl]methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate?
The canonical SMILES for [1-[[6-(dibutoxyphosphorylmethoxy)-3-pyridinyl]methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate is CCCCOP(=O)(COc1ccc(Cn2c(COC(N)=O)nc(C(C)C)c2Sc2cc(Cl)cc(Cl)c2)cn1)OCCCC.
What is the InChIKey of [1-[[6-(dibutoxyphosphorylmethoxy)-3-pyridinyl]methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate?
The InChIKey is IUNWPFRDCFREAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39Cl2N4O6PS/c1-5-7-11-40-42(37,41-12-8-6-2)19-39-26-10-9-21(16-33-26)17-35-25(18-38-29(32)36)34-27(20(3)4)28(35)43-24-14-22(30)13-23(31)15-24/h9-10,13-16,20H,5-8,11-12,17-19H2,1-4H3,(H2,32,36).
What are the key properties of [1-[[6-(dibutoxyphosphorylmethoxy)-3-pyridinyl]methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate?
[1-[[6-(dibutoxyphosphorylmethoxy)-3-pyridinyl]methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate has a molecular weight of 673.60 g/mol, XLogP of 8.67, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[6-(dibutoxyphosphorylmethoxy)-3-pyridinyl]methyl]-5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-ylimidazol-2-yl]methyl carbamate is sourced from PubChem (CID 89222468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).