N-benzyl-2-[tert-butyl-(2-phenylmethoxyacetyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C28H34N2O3S — CID 5010211

IUPACN-benzyl-2-[tert-butyl-(2-phenylmethoxyacetyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccc(CN(Cc2ccccc2)C(=O)CN(C(=O)COCc2ccccc2)C(C)(C)C)s1
InChIInChI=1S/C28H34N2O3S/c1-22-15-16-25(34-22)18-29(17-23-11-7-5-8-12-23)26(31)19-30(28(2,3)4)27(32)21-33-20-24-13-9-6-10-14-24/h5-16H,17-21H2,1-4H3
InChIKeyBEBLIVDARATDMT-UHFFFAOYSA-N
MW478.66 g/mol
LogP5.43
Rot. Bonds10

About N-benzyl-2-[tert-butyl-(2-phenylmethoxyacetyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[tert-butyl-(2-phenylmethoxyacetyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 5010211) has the molecular formula C28H34N2O3S and a molecular weight of 478.66 g/mol. Its IUPAC name is N-benzyl-2-[tert-butyl-(2-phenylmethoxyacetyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[tert-butyl-(2-phenylmethoxyacetyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
PubChem CID5010211
Molecular FormulaC28H34N2O3S
Molecular Weight478.66 g/mol
Exact Mass478.23
IUPAC NameN-benzyl-2-[tert-butyl-(2-phenylmethoxyacetyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccc(CN(Cc2ccccc2)C(=O)CN(C(=O)COCc2ccccc2)C(C)(C)C)s1
InChIInChI=1S/C28H34N2O3S/c1-22-15-16-25(34-22)18-29(17-23-11-7-5-8-12-23)26(31)19-30(28(2,3)4)27(32)21-33-20-24-13-9-6-10-14-24/h5-16H,17-21H2,1-4H3
InChIKeyBEBLIVDARATDMT-UHFFFAOYSA-N
XLogP5.43
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.66
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[benzylcarbamoyl(tert-butyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4314524
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-tert-butyl-3-chlorobenzamide
CID 1059575
N-tert-butyl-2-chloro-N-[2-[(4-fluorophenyl)methyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 4008805
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropylcyclopropanecarboxamide
CID 1059817
N-benzyl-2-[cyclopropyl(dimethylcarbamoyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3547829
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methylthiophen-2-yl)methyl]-2-phenylmethoxyacetamide
CID 112822378
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-2-phenylacetamide
CID 4041520
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-tert-butyl-N-(2-methoxyethyl)benzamide
CID 5025921
2-[acetyl(butan-2-yl)amino]-N-benzyl-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 3668488
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide
CID 1059814
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]propanamide
CID 7337704
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylpentanamide
CID 4643805

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[tert-butyl-(2-phenylmethoxyacetyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[tert-butyl-(2-phenylmethoxyacetyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 5010211) is N-benzyl-2-[tert-butyl-(2-phenylmethoxyacetyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[tert-butyl-(2-phenylmethoxyacetyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[tert-butyl-(2-phenylmethoxyacetyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is Cc1ccc(CN(Cc2ccccc2)C(=O)CN(C(=O)COCc2ccccc2)C(C)(C)C)s1.
What is the InChIKey of N-benzyl-2-[tert-butyl-(2-phenylmethoxyacetyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is BEBLIVDARATDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3S/c1-22-15-16-25(34-22)18-29(17-23-11-7-5-8-12-23)26(31)19-30(28(2,3)4)27(32)21-33-20-24-13-9-6-10-14-24/h5-16H,17-21H2,1-4H3.
What are the key properties of N-benzyl-2-[tert-butyl-(2-phenylmethoxyacetyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?
N-benzyl-2-[tert-butyl-(2-phenylmethoxyacetyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 478.66 g/mol, XLogP of 5.43, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[tert-butyl-(2-phenylmethoxyacetyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 5010211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).