N-benzyl-2-[3-ethoxypropyl-(2-phenylsulfanylacetyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide

C28H35N3O3S — CID 42767382

IUPACN-benzyl-2-[3-ethoxypropyl-(2-phenylsulfanylacetyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCCOCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)CSc1ccccc1
InChIInChI=1S/C28H35N3O3S/c1-3-34-19-11-18-30(28(33)23-35-26-15-8-5-9-16-26)22-27(32)31(20-24-12-6-4-7-13-24)21-25-14-10-17-29(25)2/h4-10,12-17H,3,11,18-23H2,1-2H3
InChIKeyHQNVPOVQGJUCRJ-UHFFFAOYSA-N
MW493.67 g/mol
LogP4.60
Rot. Bonds14

About N-benzyl-2-[3-ethoxypropyl-(2-phenylsulfanylacetyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide

N-benzyl-2-[3-ethoxypropyl-(2-phenylsulfanylacetyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (PubChem CID 42767382) has the molecular formula C28H35N3O3S and a molecular weight of 493.67 g/mol. Its IUPAC name is N-benzyl-2-[3-ethoxypropyl-(2-phenylsulfanylacetyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[3-ethoxypropyl-(2-phenylsulfanylacetyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
PubChem CID42767382
Molecular FormulaC28H35N3O3S
Molecular Weight493.67 g/mol
Exact Mass493.24
IUPAC NameN-benzyl-2-[3-ethoxypropyl-(2-phenylsulfanylacetyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
SMILESCCOCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)CSc1ccccc1
InChIInChI=1S/C28H35N3O3S/c1-3-34-19-11-18-30(28(33)23-35-26-15-8-5-9-16-26)22-27(32)31(20-24-12-6-4-7-13-24)21-25-14-10-17-29(25)2/h4-10,12-17H,3,11,18-23H2,1-2H3
InChIKeyHQNVPOVQGJUCRJ-UHFFFAOYSA-N
XLogP4.60
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.67
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-3-methylbutanamide
CID 42767381
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methyl-3-nitrobenzamide
CID 4567287
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)cyclobutanecarboxamide
CID 3991241
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylpropanamide
CID 3903306
N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)butanamide
CID 3937848
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)furan-2-carboxamide
CID 3395331
ethyl 4-[[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(2-methoxyethyl)amino]-4-oxobutanoate
CID 3919355
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)thiophene-2-carboxamide
CID 3533189
N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-ethoxypropyl)naphthalene-2-carboxamide
CID 4541254
(2R)-N-[2-[butyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-2-chloro-N-(3-ethoxypropyl)propanamide
CID 7348081
N-benzyl-N-ethyl-2-phenylsulfanylacetamide
CID 1122625
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-fluoro-N-(3-methoxypropyl)benzamide
CID 4259717

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[3-ethoxypropyl-(2-phenylsulfanylacetyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The IUPAC name of N-benzyl-2-[3-ethoxypropyl-(2-phenylsulfanylacetyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide (CID 42767382) is N-benzyl-2-[3-ethoxypropyl-(2-phenylsulfanylacetyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide.
What is the SMILES notation for N-benzyl-2-[3-ethoxypropyl-(2-phenylsulfanylacetyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The canonical SMILES for N-benzyl-2-[3-ethoxypropyl-(2-phenylsulfanylacetyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is CCOCCCN(CC(=O)N(Cc1ccccc1)Cc1cccn1C)C(=O)CSc1ccccc1.
What is the InChIKey of N-benzyl-2-[3-ethoxypropyl-(2-phenylsulfanylacetyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
The InChIKey is HQNVPOVQGJUCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3S/c1-3-34-19-11-18-30(28(33)23-35-26-15-8-5-9-16-26)22-27(32)31(20-24-12-6-4-7-13-24)21-25-14-10-17-29(25)2/h4-10,12-17H,3,11,18-23H2,1-2H3.
What are the key properties of N-benzyl-2-[3-ethoxypropyl-(2-phenylsulfanylacetyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide?
N-benzyl-2-[3-ethoxypropyl-(2-phenylsulfanylacetyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide has a molecular weight of 493.67 g/mol, XLogP of 4.60, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[3-ethoxypropyl-(2-phenylsulfanylacetyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide is sourced from PubChem (CID 42767382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).