ethyl 2-[4-[3-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]phenyl]propanoylamino]phenyl]acetate

C29H29ClN6O4 — CID 174614036

IUPACethyl 2-[4-[3-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]phenyl]propanoylamino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)CCc2ccccc2NC(=O)CCc2cc(Cl)ccc2-n2cnnn2)cc1
InChIInChI=1S/C29H29ClN6O4/c1-2-40-29(39)17-20-7-12-24(13-8-20)32-27(37)15-9-21-5-3-4-6-25(21)33-28(38)16-10-22-18-23(30)11-14-26(22)36-19-31-34-35-36/h3-8,11-14,18-19H,2,9-10,15-17H2,1H3,(H,32,37)(H,33,38)
InChIKeyIUXQSWGTYUXNJH-UHFFFAOYSA-N
MW561.04 g/mol
LogP4.56
Rot. Bonds12

About ethyl 2-[4-[3-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]phenyl]propanoylamino]phenyl]acetate

ethyl 2-[4-[3-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]phenyl]propanoylamino]phenyl]acetate (PubChem CID 174614036) has the molecular formula C29H29ClN6O4 and a molecular weight of 561.04 g/mol. Its IUPAC name is ethyl 2-[4-[3-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]phenyl]propanoylamino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]phenyl]propanoylamino]phenyl]acetate
PubChem CID174614036
Molecular FormulaC29H29ClN6O4
Molecular Weight561.04 g/mol
Exact Mass560.19
IUPAC Nameethyl 2-[4-[3-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]phenyl]propanoylamino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)CCc2ccccc2NC(=O)CCc2cc(Cl)ccc2-n2cnnn2)cc1
InChIInChI=1S/C29H29ClN6O4/c1-2-40-29(39)17-20-7-12-24(13-8-20)32-27(37)15-9-21-5-3-4-6-25(21)33-28(38)16-10-22-18-23(30)11-14-26(22)36-19-31-34-35-36/h3-8,11-14,18-19H,2,9-10,15-17H2,1H3,(H,32,37)(H,33,38)
InChIKeyIUXQSWGTYUXNJH-UHFFFAOYSA-N
XLogP4.56
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.04
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[4-[3-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]phenyl]propanoylamino]phenyl]acetate with MolForge

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Related Compounds

ethyl 3-[5-methyl-2-(tetrazol-1-yl)phenyl]propanoate
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CID 157144853
methyl N-[4-[[(2S)-2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]-3-(1-methylpyrazol-3-yl)propanoyl]amino]phenyl]carbamate
CID 25166806
ethyl 4-[[4-chloro-2-(tetrazol-1-yl)benzoyl]amino]benzoate
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ethyl 2-[4-[[(2S)-2-[[(E)-3-[5-methyl-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]phenyl]acetate
CID 89048197
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CID 163619946
3-(4-fluorophenyl)-N-[3-methyl-4-(tetrazol-1-yl)phenyl]propanamide
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CID 55780794
3-(1H-indol-3-yl)-N-[4-methoxy-3-(tetrazol-1-yl)phenyl]propanamide
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3-(3,4-dimethoxyphenyl)-N-[4-methoxy-3-(tetrazol-1-yl)phenyl]propanamide
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CID 8579246
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]phenyl]propanoylamino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[3-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]phenyl]propanoylamino]phenyl]acetate (CID 174614036) is ethyl 2-[4-[3-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]phenyl]propanoylamino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]phenyl]propanoylamino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[3-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]phenyl]propanoylamino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)CCc2ccccc2NC(=O)CCc2cc(Cl)ccc2-n2cnnn2)cc1.
What is the InChIKey of ethyl 2-[4-[3-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]phenyl]propanoylamino]phenyl]acetate?
The InChIKey is IUXQSWGTYUXNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O4/c1-2-40-29(39)17-20-7-12-24(13-8-20)32-27(37)15-9-21-5-3-4-6-25(21)33-28(38)16-10-22-18-23(30)11-14-26(22)36-19-31-34-35-36/h3-8,11-14,18-19H,2,9-10,15-17H2,1H3,(H,32,37)(H,33,38).
What are the key properties of ethyl 2-[4-[3-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]phenyl]propanoylamino]phenyl]acetate?
ethyl 2-[4-[3-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]phenyl]propanoylamino]phenyl]acetate has a molecular weight of 561.04 g/mol, XLogP of 4.56, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]propanoylamino]phenyl]propanoylamino]phenyl]acetate is sourced from PubChem (CID 174614036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).