ethyl 2-[[[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate

C24H33N3O5S — CID 4527836

IUPACethyl 2-[[[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N(CCCOC)CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1
InChIInChI=1S/C24H33N3O5S/c1-4-32-23(29)15-25-24(30)26(13-8-14-31-3)18-22(28)27(16-20-9-6-5-7-10-20)17-21-12-11-19(2)33-21/h5-7,9-12H,4,8,13-18H2,1-3H3,(H,25,30)
InChIKeyGMNSYSWSJRCJPU-UHFFFAOYSA-N
MW475.61 g/mol
LogP3.20
Rot. Bonds13

About ethyl 2-[[[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate

ethyl 2-[[[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate (PubChem CID 4527836) has the molecular formula C24H33N3O5S and a molecular weight of 475.61 g/mol. Its IUPAC name is ethyl 2-[[[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate
PubChem CID4527836
Molecular FormulaC24H33N3O5S
Molecular Weight475.61 g/mol
Exact Mass475.21
IUPAC Nameethyl 2-[[[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N(CCCOC)CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1
InChIInChI=1S/C24H33N3O5S/c1-4-32-23(29)15-25-24(30)26(13-8-14-31-3)18-22(28)27(16-20-9-6-5-7-10-20)17-21-12-11-19(2)33-21/h5-7,9-12H,4,8,13-18H2,1-3H3,(H,25,30)
InChIKeyGMNSYSWSJRCJPU-UHFFFAOYSA-N
XLogP3.20
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate with MolForge

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Related Compounds

N-benzyl-2-[(2-ethoxyphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 5225686
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methoxy-N-(3-methoxypropyl)benzamide
CID 4543509
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-4-(trifluoromethyl)benzamide
CID 4315709
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
CID 3550136
N-benzyl-2-[(2-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4239612
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)nonanamide
CID 3354820
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-phenylacetamide
CID 4041520
N-benzyl-2-[butylcarbamoyl(3-methoxypropyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4016147
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(2-methoxyethyl)benzamide
CID 5025921
ethyl 4-[[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-(3-methoxypropyl)amino]-4-oxobutanoate
CID 3940148
2-[benzylcarbamoyl(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4656217
N-benzyl-2-[(2,3-dimethylphenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 5038593

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate?
The IUPAC name of ethyl 2-[[[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate (CID 4527836) is ethyl 2-[[[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate is CCOC(=O)CNC(=O)N(CCCOC)CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1.
What is the InChIKey of ethyl 2-[[[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate?
The InChIKey is GMNSYSWSJRCJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O5S/c1-4-32-23(29)15-25-24(30)26(13-8-14-31-3)18-22(28)27(16-20-9-6-5-7-10-20)17-21-12-11-19(2)33-21/h5-7,9-12H,4,8,13-18H2,1-3H3,(H,25,30).
What are the key properties of ethyl 2-[[[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate?
ethyl 2-[[[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate has a molecular weight of 475.61 g/mol, XLogP of 3.20, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate is sourced from PubChem (CID 4527836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).