N'-(2-ethenylphenyl)-N'-[(2-methylphenyl)methyl]-N-[2-[2-[2-[2-[(2-methylsulfonylpyrimidine-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide

C34H43N5O8S — CID 170104275

IUPACN'-(2-ethenylphenyl)-N'-[(2-methylphenyl)methyl]-N-[2-[2-[2-[2-[(2-methylsulfonylpyrimidine-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide
SMILESC=Cc1ccccc1N(Cc1ccccc1C)C(=O)CCC(=O)NCCOCCOCCOCCNC(=O)c1cnc(S(C)(=O)=O)nc1
InChIInChI=1S/C34H43N5O8S/c1-4-27-10-7-8-12-30(27)39(25-28-11-6-5-9-26(28)2)32(41)14-13-31(40)35-15-17-45-19-21-47-22-20-46-18-16-36-33(42)29-23-37-34(38-24-29)48(3,43)44/h4-12,23-24H,1,13-22,25H2,2-3H3,(H,35,40)(H,36,42)
InChIKeyCRQHNDOEDKIGQY-UHFFFAOYSA-N
MW681.81 g/mol
LogP2.74
Rot. Bonds21

About N'-(2-ethenylphenyl)-N'-[(2-methylphenyl)methyl]-N-[2-[2-[2-[2-[(2-methylsulfonylpyrimidine-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide

N'-(2-ethenylphenyl)-N'-[(2-methylphenyl)methyl]-N-[2-[2-[2-[2-[(2-methylsulfonylpyrimidine-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide (PubChem CID 170104275) has the molecular formula C34H43N5O8S and a molecular weight of 681.81 g/mol. Its IUPAC name is N'-(2-ethenylphenyl)-N'-[(2-methylphenyl)methyl]-N-[2-[2-[2-[2-[(2-methylsulfonylpyrimidine-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide.

Molecular Properties

Compound NameN'-(2-ethenylphenyl)-N'-[(2-methylphenyl)methyl]-N-[2-[2-[2-[2-[(2-methylsulfonylpyrimidine-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide
PubChem CID170104275
Molecular FormulaC34H43N5O8S
Molecular Weight681.81 g/mol
Exact Mass681.28
IUPAC NameN'-(2-ethenylphenyl)-N'-[(2-methylphenyl)methyl]-N-[2-[2-[2-[2-[(2-methylsulfonylpyrimidine-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide
SMILESC=Cc1ccccc1N(Cc1ccccc1C)C(=O)CCC(=O)NCCOCCOCCOCCNC(=O)c1cnc(S(C)(=O)=O)nc1
InChIInChI=1S/C34H43N5O8S/c1-4-27-10-7-8-12-30(27)39(25-28-11-6-5-9-26(28)2)32(41)14-13-31(40)35-15-17-45-19-21-47-22-20-46-18-16-36-33(42)29-23-37-34(38-24-29)48(3,43)44/h4-12,23-24H,1,13-22,25H2,2-3H3,(H,35,40)(H,36,42)
InChIKeyCRQHNDOEDKIGQY-UHFFFAOYSA-N
XLogP2.74
TPSA166.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.81
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[2-[2-[[6-[2-ethenyl-N-[(2-methylphenyl)methyl]anilino]-6-oxohexanoyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 170202758
N'-[(2-ethynylphenyl)methyl]-N-[2-(2-hydroxyethoxy)ethyl]-N'-(2-methylphenyl)butanediamide
CID 166884212
tert-butyl N-[2-[2-[2-[2-[[4-[N-[(2-ethynylphenyl)methyl]-2-methylanilino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 166884272
N-[3-[2-ethenyl-N-[(2-ethylphenyl)methyl]anilino]-3-oxopropyl]-4-methyl-4-[3-methyl-3-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]butoxy]pentanamide
CID 171560842
N-[7-(hydroxyamino)-7-oxoheptyl]-2-(2-methyl-N-(2-methylphenyl)anilino)pyrimidine-5-carboxamide
CID 53340427
tert-butyl 3-[2-[2-[2-[[3,5-bis(2-methylsulfonylpyrimidin-5-yl)benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 171647558
N-[2-(2-chloro-N-methylsulfonylanilino)ethyl]-2-(2-methylphenyl)acetamide
CID 113069838
6-pyridin-2-yl-N-[2-[2-[2-[(6-pyridin-2-ylpyridine-3-carbonyl)amino]ethoxy]ethoxy]ethyl]pyridine-3-carboxamide
CID 102089949
3-[acetyl-[(2-methylphenyl)methyl]amino]-N-(3-methoxypropyl)propanamide
CID 113118382
N-[3-[4-(2-methylphenoxy)butanoylamino]propyl]pyridine-3-carboxamide
CID 108926624
2-chloro-N-(2-fluorophenyl)-N-[(2-methylphenyl)methyl]acetamide
CID 39398782
2-(2-methylphenyl)-N-[2-[methylsulfonyl(pyridin-3-ylmethyl)amino]ethyl]acetamide
CID 113067370

Frequently Asked Questions

What is the IUPAC name of N'-(2-ethenylphenyl)-N'-[(2-methylphenyl)methyl]-N-[2-[2-[2-[2-[(2-methylsulfonylpyrimidine-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide?
The IUPAC name of N'-(2-ethenylphenyl)-N'-[(2-methylphenyl)methyl]-N-[2-[2-[2-[2-[(2-methylsulfonylpyrimidine-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide (CID 170104275) is N'-(2-ethenylphenyl)-N'-[(2-methylphenyl)methyl]-N-[2-[2-[2-[2-[(2-methylsulfonylpyrimidine-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide.
What is the SMILES notation for N'-(2-ethenylphenyl)-N'-[(2-methylphenyl)methyl]-N-[2-[2-[2-[2-[(2-methylsulfonylpyrimidine-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide?
The canonical SMILES for N'-(2-ethenylphenyl)-N'-[(2-methylphenyl)methyl]-N-[2-[2-[2-[2-[(2-methylsulfonylpyrimidine-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide is C=Cc1ccccc1N(Cc1ccccc1C)C(=O)CCC(=O)NCCOCCOCCOCCNC(=O)c1cnc(S(C)(=O)=O)nc1.
What is the InChIKey of N'-(2-ethenylphenyl)-N'-[(2-methylphenyl)methyl]-N-[2-[2-[2-[2-[(2-methylsulfonylpyrimidine-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide?
The InChIKey is CRQHNDOEDKIGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O8S/c1-4-27-10-7-8-12-30(27)39(25-28-11-6-5-9-26(28)2)32(41)14-13-31(40)35-15-17-45-19-21-47-22-20-46-18-16-36-33(42)29-23-37-34(38-24-29)48(3,43)44/h4-12,23-24H,1,13-22,25H2,2-3H3,(H,35,40)(H,36,42).
What are the key properties of N'-(2-ethenylphenyl)-N'-[(2-methylphenyl)methyl]-N-[2-[2-[2-[2-[(2-methylsulfonylpyrimidine-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide?
N'-(2-ethenylphenyl)-N'-[(2-methylphenyl)methyl]-N-[2-[2-[2-[2-[(2-methylsulfonylpyrimidine-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide has a molecular weight of 681.81 g/mol, XLogP of 2.74, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-ethenylphenyl)-N'-[(2-methylphenyl)methyl]-N-[2-[2-[2-[2-[(2-methylsulfonylpyrimidine-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethyl]butanediamide is sourced from PubChem (CID 170104275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).