N-[3-(4-cyclopentylbutylamino)-3-oxopropyl]-3-[4-[[2-[2-[3-(3-methylphenyl)propylamino]-2-oxoethoxy]acetyl]amino]phenyl]propanamide

C35H50N4O5 — CID 123942323

IUPACN-[3-(4-cyclopentylbutylamino)-3-oxopropyl]-3-[4-[[2-[2-[3-(3-methylphenyl)propylamino]-2-oxoethoxy]acetyl]amino]phenyl]propanamide
SMILESCc1cccc(CCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)NCCC(=O)NCCCCC3CCCC3)cc2)c1
InChIInChI=1S/C35H50N4O5/c1-27-8-6-12-30(24-27)13-7-22-37-34(42)25-44-26-35(43)39-31-17-14-29(15-18-31)16-19-32(40)38-23-20-33(41)36-21-5-4-11-28-9-2-3-10-28/h6,8,12,14-15,17-18,24,28H,2-5,7,9-11,13,16,19-23,25-26H2,1H3,(H,36,41)(H,37,42)(H,38,40)(H,39,43)
InChIKeyAXNULMZUJGKROI-UHFFFAOYSA-N
MW606.81 g/mol
LogP4.61
Rot. Bonds20

About N-[3-(4-cyclopentylbutylamino)-3-oxopropyl]-3-[4-[[2-[2-[3-(3-methylphenyl)propylamino]-2-oxoethoxy]acetyl]amino]phenyl]propanamide

N-[3-(4-cyclopentylbutylamino)-3-oxopropyl]-3-[4-[[2-[2-[3-(3-methylphenyl)propylamino]-2-oxoethoxy]acetyl]amino]phenyl]propanamide (PubChem CID 123942323) has the molecular formula C35H50N4O5 and a molecular weight of 606.81 g/mol. Its IUPAC name is N-[3-(4-cyclopentylbutylamino)-3-oxopropyl]-3-[4-[[2-[2-[3-(3-methylphenyl)propylamino]-2-oxoethoxy]acetyl]amino]phenyl]propanamide.

Molecular Properties

Compound NameN-[3-(4-cyclopentylbutylamino)-3-oxopropyl]-3-[4-[[2-[2-[3-(3-methylphenyl)propylamino]-2-oxoethoxy]acetyl]amino]phenyl]propanamide
PubChem CID123942323
Molecular FormulaC35H50N4O5
Molecular Weight606.81 g/mol
Exact Mass606.38
IUPAC NameN-[3-(4-cyclopentylbutylamino)-3-oxopropyl]-3-[4-[[2-[2-[3-(3-methylphenyl)propylamino]-2-oxoethoxy]acetyl]amino]phenyl]propanamide
SMILESCc1cccc(CCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)NCCC(=O)NCCCCC3CCCC3)cc2)c1
InChIInChI=1S/C35H50N4O5/c1-27-8-6-12-30(24-27)13-7-22-37-34(42)25-44-26-35(43)39-31-17-14-29(15-18-31)16-19-32(40)38-23-20-33(41)36-21-5-4-11-28-9-2-3-10-28/h6,8,12,14-15,17-18,24,28H,2-5,7,9-11,13,16,19-23,25-26H2,1H3,(H,36,41)(H,37,42)(H,38,40)(H,39,43)
InChIKeyAXNULMZUJGKROI-UHFFFAOYSA-N
XLogP4.61
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.81
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyclopentyl-3-oxopropyl)-3-[4-[[2-[2-oxo-2-(phosphanylamino)ethoxy]acetyl]amino]phenyl]propanamide
CID 163779995
N-(4-hydroxybutyl)-3-(3-methylphenyl)propanamide
CID 106843245
3-[4-[[2-(2-cyclopentyl-2-oxoethoxy)acetyl]amino]phenyl]-N-[3-(2-ethylcyclohexyl)-3-oxopropyl]propanamide
CID 123879628
N-[4-(4-methylphenyl)butyl]-2-[2-oxo-2-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]ethoxy]acetamide
CID 123319122
N-(6-iodohexyl)-3-(3-methylphenyl)propanamide
CID 107848481
N-(6-bromohexyl)-3-(3-methylphenyl)propanamide
CID 114008578
N-(2-cyclopentylethyl)-4-(4-methylphenyl)butanamide
CID 55774639
N-[4-(2-chloroethyl)phenyl]-3-(3-methylphenyl)propanamide
CID 114299156
N-(3-bromopropyl)-3-(3-methylphenyl)propanamide
CID 62365535
N-(3-aminopropyl)-3-(3-methylphenyl)propanamide;hydrochloride
CID 119404890
3-(3-methylphenyl)-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]propanamide
CID 104971869
ethyl 4-[3-(3-methylphenyl)propanoylamino]butanoate
CID 60700311

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyclopentylbutylamino)-3-oxopropyl]-3-[4-[[2-[2-[3-(3-methylphenyl)propylamino]-2-oxoethoxy]acetyl]amino]phenyl]propanamide?
The IUPAC name of N-[3-(4-cyclopentylbutylamino)-3-oxopropyl]-3-[4-[[2-[2-[3-(3-methylphenyl)propylamino]-2-oxoethoxy]acetyl]amino]phenyl]propanamide (CID 123942323) is N-[3-(4-cyclopentylbutylamino)-3-oxopropyl]-3-[4-[[2-[2-[3-(3-methylphenyl)propylamino]-2-oxoethoxy]acetyl]amino]phenyl]propanamide.
What is the SMILES notation for N-[3-(4-cyclopentylbutylamino)-3-oxopropyl]-3-[4-[[2-[2-[3-(3-methylphenyl)propylamino]-2-oxoethoxy]acetyl]amino]phenyl]propanamide?
The canonical SMILES for N-[3-(4-cyclopentylbutylamino)-3-oxopropyl]-3-[4-[[2-[2-[3-(3-methylphenyl)propylamino]-2-oxoethoxy]acetyl]amino]phenyl]propanamide is Cc1cccc(CCCNC(=O)COCC(=O)Nc2ccc(CCC(=O)NCCC(=O)NCCCCC3CCCC3)cc2)c1.
What is the InChIKey of N-[3-(4-cyclopentylbutylamino)-3-oxopropyl]-3-[4-[[2-[2-[3-(3-methylphenyl)propylamino]-2-oxoethoxy]acetyl]amino]phenyl]propanamide?
The InChIKey is AXNULMZUJGKROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N4O5/c1-27-8-6-12-30(24-27)13-7-22-37-34(42)25-44-26-35(43)39-31-17-14-29(15-18-31)16-19-32(40)38-23-20-33(41)36-21-5-4-11-28-9-2-3-10-28/h6,8,12,14-15,17-18,24,28H,2-5,7,9-11,13,16,19-23,25-26H2,1H3,(H,36,41)(H,37,42)(H,38,40)(H,39,43).
What are the key properties of N-[3-(4-cyclopentylbutylamino)-3-oxopropyl]-3-[4-[[2-[2-[3-(3-methylphenyl)propylamino]-2-oxoethoxy]acetyl]amino]phenyl]propanamide?
N-[3-(4-cyclopentylbutylamino)-3-oxopropyl]-3-[4-[[2-[2-[3-(3-methylphenyl)propylamino]-2-oxoethoxy]acetyl]amino]phenyl]propanamide has a molecular weight of 606.81 g/mol, XLogP of 4.61, 20 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyclopentylbutylamino)-3-oxopropyl]-3-[4-[[2-[2-[3-(3-methylphenyl)propylamino]-2-oxoethoxy]acetyl]amino]phenyl]propanamide is sourced from PubChem (CID 123942323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).