ethyl 2-[[[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(2-methylpropyl)carbamoyl]amino]acetate

C24H31N3O6S — CID 4682727

IUPACethyl 2-[[[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(2-methylpropyl)carbamoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)CC(C)C
InChIInChI=1S/C24H31N3O6S/c1-4-31-23(29)11-25-24(30)27(12-17(2)3)15-22(28)26(14-19-6-5-9-34-19)13-18-7-8-20-21(10-18)33-16-32-20/h5-10,17H,4,11-16H2,1-3H3,(H,25,30)
InChIKeyQCKVHKYQCOMHFW-UHFFFAOYSA-N
MW489.59 g/mol
LogP3.24
Rot. Bonds11

About ethyl 2-[[[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(2-methylpropyl)carbamoyl]amino]acetate

ethyl 2-[[[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(2-methylpropyl)carbamoyl]amino]acetate (PubChem CID 4682727) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is ethyl 2-[[[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(2-methylpropyl)carbamoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(2-methylpropyl)carbamoyl]amino]acetate
PubChem CID4682727
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Nameethyl 2-[[[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(2-methylpropyl)carbamoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)CC(C)C
InChIInChI=1S/C24H31N3O6S/c1-4-31-23(29)11-25-24(30)27(12-17(2)3)15-22(28)26(14-19-6-5-9-34-19)13-18-7-8-20-21(10-18)33-16-32-20/h5-10,17H,4,11-16H2,1-3H3,(H,25,30)
InChIKeyQCKVHKYQCOMHFW-UHFFFAOYSA-N
XLogP3.24
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(2-methylpropyl)carbamoyl]amino]acetate with MolForge

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Related Compounds

(E)-N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 6113614
N-(1,3-benzodioxol-5-ylmethyl)-2-[ethylcarbamoyl(2-methylpropyl)amino]-N-(furan-2-ylmethyl)acetamide
CID 5094911
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylpropanamide
CID 4639395
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,3-dimethyl-N-propan-2-ylbutanamide
CID 4172240
ethyl 4-[[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-4-oxobutanoate
CID 4110056
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylpropanamide
CID 4057132
N-(1,3-benzodioxol-5-ylmethyl)-2-[butylcarbamoyl(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4126760
2-[acetyl(cyclopropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide
CID 4164485
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3683889
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide
CID 42776366
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide
CID 4188011
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 1028758

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(2-methylpropyl)carbamoyl]amino]acetate?
The IUPAC name of ethyl 2-[[[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(2-methylpropyl)carbamoyl]amino]acetate (CID 4682727) is ethyl 2-[[[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(2-methylpropyl)carbamoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(2-methylpropyl)carbamoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(2-methylpropyl)carbamoyl]amino]acetate is CCOC(=O)CNC(=O)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)CC(C)C.
What is the InChIKey of ethyl 2-[[[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(2-methylpropyl)carbamoyl]amino]acetate?
The InChIKey is QCKVHKYQCOMHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-4-31-23(29)11-25-24(30)27(12-17(2)3)15-22(28)26(14-19-6-5-9-34-19)13-18-7-8-20-21(10-18)33-16-32-20/h5-10,17H,4,11-16H2,1-3H3,(H,25,30).
What are the key properties of ethyl 2-[[[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(2-methylpropyl)carbamoyl]amino]acetate?
ethyl 2-[[[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(2-methylpropyl)carbamoyl]amino]acetate has a molecular weight of 489.59 g/mol, XLogP of 3.24, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(2-methylpropyl)carbamoyl]amino]acetate is sourced from PubChem (CID 4682727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).