[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate

C29H40N2O5S — CID 3524312

IUPAC[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCOCC(C)n1c(C)cc(C(=O)COC(=O)c2ccccc2SCC(=O)NC2CCCCCCC2)c1C
InChIInChI=1S/C29H40N2O5S/c1-20-16-25(22(3)31(20)21(2)17-35-4)26(32)18-36-29(34)24-14-10-11-15-27(24)37-19-28(33)30-23-12-8-6-5-7-9-13-23/h10-11,14-16,21,23H,5-9,12-13,17-19H2,1-4H3,(H,30,33)
InChIKeyDVUOCUHZZVMUID-UHFFFAOYSA-N
MW528.72 g/mol
LogP5.67
Rot. Bonds11

About [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate

[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 3524312) has the molecular formula C29H40N2O5S and a molecular weight of 528.72 g/mol. Its IUPAC name is [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID3524312
Molecular FormulaC29H40N2O5S
Molecular Weight528.72 g/mol
Exact Mass528.27
IUPAC Name[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCOCC(C)n1c(C)cc(C(=O)COC(=O)c2ccccc2SCC(=O)NC2CCCCCCC2)c1C
InChIInChI=1S/C29H40N2O5S/c1-20-16-25(22(3)31(20)21(2)17-35-4)26(32)18-36-29(34)24-14-10-11-15-27(24)37-19-28(33)30-23-12-8-6-5-7-9-13-23/h10-11,14-16,21,23H,5-9,12-13,17-19H2,1-4H3,(H,30,33)
InChIKeyDVUOCUHZZVMUID-UHFFFAOYSA-N
XLogP5.67
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.72
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate (CID 3524312) is [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate is COCC(C)n1c(C)cc(C(=O)COC(=O)c2ccccc2SCC(=O)NC2CCCCCCC2)c1C.
What is the InChIKey of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is DVUOCUHZZVMUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O5S/c1-20-16-25(22(3)31(20)21(2)17-35-4)26(32)18-36-29(34)24-14-10-11-15-27(24)37-19-28(33)30-23-12-8-6-5-7-9-13-23/h10-11,14-16,21,23H,5-9,12-13,17-19H2,1-4H3,(H,30,33).
What are the key properties of [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate?
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 528.72 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[2-(cyclooctylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 3524312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).