[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamido-3-phenylpropanoate

C28H32N2O5 — CID 42979328

IUPAC[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamido-3-phenylpropanoate
SMILESCOCCCn1c(C)cc(C(=O)COC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)c1C
InChIInChI=1S/C28H32N2O5/c1-20-17-24(21(2)30(20)15-10-16-34-3)26(31)19-35-28(33)25(18-22-11-6-4-7-12-22)29-27(32)23-13-8-5-9-14-23/h4-9,11-14,17,25H,10,15-16,18-19H2,1-3H3,(H,29,32)
InChIKeyNQQFBWSMSRCVFG-UHFFFAOYSA-N
MW476.57 g/mol
LogP3.91
Rot. Bonds12

About [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamido-3-phenylpropanoate

[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamido-3-phenylpropanoate (PubChem CID 42979328) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamido-3-phenylpropanoate.

Molecular Properties

Compound Name[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamido-3-phenylpropanoate
PubChem CID42979328
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamido-3-phenylpropanoate
SMILESCOCCCn1c(C)cc(C(=O)COC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)c1C
InChIInChI=1S/C28H32N2O5/c1-20-17-24(21(2)30(20)15-10-16-34-3)26(31)19-35-28(33)25(18-22-11-6-4-7-12-22)29-27(32)23-13-8-5-9-14-23/h4-9,11-14,17,25H,10,15-16,18-19H2,1-3H3,(H,29,32)
InChIKeyNQQFBWSMSRCVFG-UHFFFAOYSA-N
XLogP3.91
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-benzamidobutanoate
CID 46819802
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 55386078
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573118
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] naphthalene-2-carboxylate
CID 7698318
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-benzamido-3-phenylpropanoate
CID 42970439
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804495
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 16508838
methyl (2S)-2-[[2,5-dimethyl-1-(2-morpholin-4-ylethyl)pyrrole-3-carbonyl]amino]-3-phenylpropanoate
CID 10223487
phenacyl (2S)-2-[(4-chlorobenzoyl)amino]-3-phenylpropanoate
CID 40796590
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 7795775
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (2S)-2-benzamido-3-phenylpropanoate
CID 2121472
methyl (2R)-2-[[2-[(2R)-2-benzamidopropanoyl]oxyacetyl]amino]-3-phenylpropanoate
CID 39968914

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamido-3-phenylpropanoate?
The IUPAC name of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamido-3-phenylpropanoate (CID 42979328) is [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamido-3-phenylpropanoate.
What is the SMILES notation for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamido-3-phenylpropanoate?
The canonical SMILES for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamido-3-phenylpropanoate is COCCCn1c(C)cc(C(=O)COC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)c1C.
What is the InChIKey of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamido-3-phenylpropanoate?
The InChIKey is NQQFBWSMSRCVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-20-17-24(21(2)30(20)15-10-16-34-3)26(31)19-35-28(33)25(18-22-11-6-4-7-12-22)29-27(32)23-13-8-5-9-14-23/h4-9,11-14,17,25H,10,15-16,18-19H2,1-3H3,(H,29,32).
What are the key properties of [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamido-3-phenylpropanoate?
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamido-3-phenylpropanoate has a molecular weight of 476.57 g/mol, XLogP of 3.91, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-benzamido-3-phenylpropanoate is sourced from PubChem (CID 42979328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).