N,N'-dimethyl-N'-[4-[2-oxo-2-(2-oxocyclohexyl)ethyl]phenyl]-N-[2-[4-oxo-4-(5-propanoyldecylamino)butoxy]ethyl]propanediamide

C38H59N3O7 — CID 58223960

IUPACN,N'-dimethyl-N'-[4-[2-oxo-2-(2-oxocyclohexyl)ethyl]phenyl]-N-[2-[4-oxo-4-(5-propanoyldecylamino)butoxy]ethyl]propanediamide
SMILESCCCCCC(CCCCNC(=O)CCCOCCN(C)C(=O)CC(=O)N(C)c1ccc(CC(=O)C2CCCCC2=O)cc1)C(=O)CC
InChIInChI=1S/C38H59N3O7/c1-5-7-8-14-30(33(42)6-2)15-11-12-23-39-36(45)18-13-25-48-26-24-40(3)37(46)28-38(47)41(4)31-21-19-29(20-22-31)27-35(44)32-16-9-10-17-34(32)43/h19-22,30,32H,5-18,23-28H2,1-4H3,(H,39,45)
InChIKeyRASZSURKFCFEKK-UHFFFAOYSA-N
MW669.90 g/mol
LogP5.63
Rot. Bonds24

About N,N'-dimethyl-N'-[4-[2-oxo-2-(2-oxocyclohexyl)ethyl]phenyl]-N-[2-[4-oxo-4-(5-propanoyldecylamino)butoxy]ethyl]propanediamide

N,N'-dimethyl-N'-[4-[2-oxo-2-(2-oxocyclohexyl)ethyl]phenyl]-N-[2-[4-oxo-4-(5-propanoyldecylamino)butoxy]ethyl]propanediamide (PubChem CID 58223960) has the molecular formula C38H59N3O7 and a molecular weight of 669.90 g/mol. Its IUPAC name is N,N'-dimethyl-N'-[4-[2-oxo-2-(2-oxocyclohexyl)ethyl]phenyl]-N-[2-[4-oxo-4-(5-propanoyldecylamino)butoxy]ethyl]propanediamide.

Molecular Properties

Compound NameN,N'-dimethyl-N'-[4-[2-oxo-2-(2-oxocyclohexyl)ethyl]phenyl]-N-[2-[4-oxo-4-(5-propanoyldecylamino)butoxy]ethyl]propanediamide
PubChem CID58223960
Molecular FormulaC38H59N3O7
Molecular Weight669.90 g/mol
Exact Mass669.44
IUPAC NameN,N'-dimethyl-N'-[4-[2-oxo-2-(2-oxocyclohexyl)ethyl]phenyl]-N-[2-[4-oxo-4-(5-propanoyldecylamino)butoxy]ethyl]propanediamide
SMILESCCCCCC(CCCCNC(=O)CCCOCCN(C)C(=O)CC(=O)N(C)c1ccc(CC(=O)C2CCCCC2=O)cc1)C(=O)CC
InChIInChI=1S/C38H59N3O7/c1-5-7-8-14-30(33(42)6-2)15-11-12-23-39-36(45)18-13-25-48-26-24-40(3)37(46)28-38(47)41(4)31-21-19-29(20-22-31)27-35(44)32-16-9-10-17-34(32)43/h19-22,30,32H,5-18,23-28H2,1-4H3,(H,39,45)
InChIKeyRASZSURKFCFEKK-UHFFFAOYSA-N
XLogP5.63
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.90
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N,N'-dimethyl-N-[2-(6-methyl-4-oxoheptoxy)ethyl]-N'-phenylpropanediamide
CID 58223912
N-[2-[cyclohexyl(methyl)amino]ethyl]-4-ethoxybutanamide
CID 86848639
2-tridecanoylcyclopentan-1-one
CID 59066894
3-[2-oxo-2-[[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methylamino]ethoxy]propyl N-(6-oxo-5-propyloctyl)carbamate
CID 58705370
N-[2-[cyclohexyl(methyl)amino]ethyl]pentanamide
CID 86848662
2-[4-[methyl(methylsulfonyl)amino]phenyl]-N-pentylacetamide
CID 100787251
4-(4-tert-butylphenoxy)-N-pentylbutanamide
CID 19173675
N-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[2-[4-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(2-chloroethoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]butanoylamino]ethoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl]-2-hexyldecanamide
CID 171591959
2-(4-butoxyphenyl)-1-cyclohexylethanone
CID 71053379
4-[2-[methyl-[[4-[(Z)-4-(methylamino)-2-oxopent-3-enyl]phenyl]methyl]amino]-2-oxoethoxy]-N-(5-methyl-6-oxoheptyl)butanamide
CID 160754812
N'-(3-butoxypropyl)-N-heptylbutanediamide
CID 5116303
ethyl (2R)-6-oxo-6-(pentylamino)-2-[(2-phenylacetyl)amino]hexanoate
CID 101042782

Frequently Asked Questions

What is the IUPAC name of N,N'-dimethyl-N'-[4-[2-oxo-2-(2-oxocyclohexyl)ethyl]phenyl]-N-[2-[4-oxo-4-(5-propanoyldecylamino)butoxy]ethyl]propanediamide?
The IUPAC name of N,N'-dimethyl-N'-[4-[2-oxo-2-(2-oxocyclohexyl)ethyl]phenyl]-N-[2-[4-oxo-4-(5-propanoyldecylamino)butoxy]ethyl]propanediamide (CID 58223960) is N,N'-dimethyl-N'-[4-[2-oxo-2-(2-oxocyclohexyl)ethyl]phenyl]-N-[2-[4-oxo-4-(5-propanoyldecylamino)butoxy]ethyl]propanediamide.
What is the SMILES notation for N,N'-dimethyl-N'-[4-[2-oxo-2-(2-oxocyclohexyl)ethyl]phenyl]-N-[2-[4-oxo-4-(5-propanoyldecylamino)butoxy]ethyl]propanediamide?
The canonical SMILES for N,N'-dimethyl-N'-[4-[2-oxo-2-(2-oxocyclohexyl)ethyl]phenyl]-N-[2-[4-oxo-4-(5-propanoyldecylamino)butoxy]ethyl]propanediamide is CCCCCC(CCCCNC(=O)CCCOCCN(C)C(=O)CC(=O)N(C)c1ccc(CC(=O)C2CCCCC2=O)cc1)C(=O)CC.
What is the InChIKey of N,N'-dimethyl-N'-[4-[2-oxo-2-(2-oxocyclohexyl)ethyl]phenyl]-N-[2-[4-oxo-4-(5-propanoyldecylamino)butoxy]ethyl]propanediamide?
The InChIKey is RASZSURKFCFEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H59N3O7/c1-5-7-8-14-30(33(42)6-2)15-11-12-23-39-36(45)18-13-25-48-26-24-40(3)37(46)28-38(47)41(4)31-21-19-29(20-22-31)27-35(44)32-16-9-10-17-34(32)43/h19-22,30,32H,5-18,23-28H2,1-4H3,(H,39,45).
What are the key properties of N,N'-dimethyl-N'-[4-[2-oxo-2-(2-oxocyclohexyl)ethyl]phenyl]-N-[2-[4-oxo-4-(5-propanoyldecylamino)butoxy]ethyl]propanediamide?
N,N'-dimethyl-N'-[4-[2-oxo-2-(2-oxocyclohexyl)ethyl]phenyl]-N-[2-[4-oxo-4-(5-propanoyldecylamino)butoxy]ethyl]propanediamide has a molecular weight of 669.90 g/mol, XLogP of 5.63, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-N'-[4-[2-oxo-2-(2-oxocyclohexyl)ethyl]phenyl]-N-[2-[4-oxo-4-(5-propanoyldecylamino)butoxy]ethyl]propanediamide is sourced from PubChem (CID 58223960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).