(2R)-N'-(3-bromo-2,4,6-trimethylphenyl)-2-(butanoylamino)-N-[2-[2-(hexanoylamino)ethoxy]ethyl]pentanediamide

C28H45BrN4O5 — CID 174208771

IUPAC(2R)-N'-(3-bromo-2,4,6-trimethylphenyl)-2-(butanoylamino)-N-[2-[2-(hexanoylamino)ethoxy]ethyl]pentanediamide
SMILESCCCCCC(=O)NCCOCCNC(=O)[C@@H](CCC(=O)Nc1c(C)cc(C)c(Br)c1C)NC(=O)CCC
InChIInChI=1S/C28H45BrN4O5/c1-6-8-9-11-23(34)30-14-16-38-17-15-31-28(37)22(32-24(35)10-7-2)12-13-25(36)33-27-20(4)18-19(3)26(29)21(27)5/h18,22H,6-17H2,1-5H3,(H,30,34)(H,31,37)(H,32,35)(H,33,36)/t22-/m1/s1
InChIKeyIHDCFRNYHGMRLA-JOCHJYFZSA-N
MW597.60 g/mol
LogP4.21
Rot. Bonds18

About (2R)-N'-(3-bromo-2,4,6-trimethylphenyl)-2-(butanoylamino)-N-[2-[2-(hexanoylamino)ethoxy]ethyl]pentanediamide

(2R)-N'-(3-bromo-2,4,6-trimethylphenyl)-2-(butanoylamino)-N-[2-[2-(hexanoylamino)ethoxy]ethyl]pentanediamide (PubChem CID 174208771) has the molecular formula C28H45BrN4O5 and a molecular weight of 597.60 g/mol. Its IUPAC name is (2R)-N'-(3-bromo-2,4,6-trimethylphenyl)-2-(butanoylamino)-N-[2-[2-(hexanoylamino)ethoxy]ethyl]pentanediamide.

Molecular Properties

Compound Name(2R)-N'-(3-bromo-2,4,6-trimethylphenyl)-2-(butanoylamino)-N-[2-[2-(hexanoylamino)ethoxy]ethyl]pentanediamide
PubChem CID174208771
Molecular FormulaC28H45BrN4O5
Molecular Weight597.60 g/mol
Exact Mass596.26
IUPAC Name(2R)-N'-(3-bromo-2,4,6-trimethylphenyl)-2-(butanoylamino)-N-[2-[2-(hexanoylamino)ethoxy]ethyl]pentanediamide
SMILESCCCCCC(=O)NCCOCCNC(=O)[C@@H](CCC(=O)Nc1c(C)cc(C)c(Br)c1C)NC(=O)CCC
InChIInChI=1S/C28H45BrN4O5/c1-6-8-9-11-23(34)30-14-16-38-17-15-31-28(37)22(32-24(35)10-7-2)12-13-25(36)33-27-20(4)18-19(3)26(29)21(27)5/h18,22H,6-17H2,1-5H3,(H,30,34)(H,31,37)(H,32,35)(H,33,36)/t22-/m1/s1
InChIKeyIHDCFRNYHGMRLA-JOCHJYFZSA-N
XLogP4.21
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.60
LogP ≤ 54.21
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

(2S)-2-(hexanoylamino)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[4-(propanoylamino)butyl]pentanediamide
CID 174198375
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
N-[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-6-methyl-1,5-dioxoheptan-2-yl]octadecanamide
CID 177289167
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
5-[2-(2-ethoxyethoxy)ethylamino]-2-(nonanoylamino)-5-oxopentanoic acid
CID 170413527
5-[[3-[2-[[5-(3-bromo-2,4,6-trimethylanilino)-2-(hexanoylamino)-5-oxopentanoyl]amino]-2-methylpropoxy]-2,2-dimethylpropyl]amino]-5-oxo-2-[3,6,9-tris(carboxymethyl)-1,3,6,9-tetrazacycloundec-1-yl]pentanoic acid
CID 170966543
N-[2-[2-[2-[3-[2-[2-[2,5-bis[(2-bromoacetyl)amino]pentanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]tetradecanamide;ethane
CID 144871745
N-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide
CID 129160890
2-(henicosanoylamino)-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 123912281
N-[6-[2-[[2-(hexadecanoylamino)-5-oxohexanoyl]amino]ethylamino]-2,6-dioxohexan-3-yl]hexadecanamide
CID 59449931
5-[2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 89136764

Frequently Asked Questions

What is the IUPAC name of (2R)-N'-(3-bromo-2,4,6-trimethylphenyl)-2-(butanoylamino)-N-[2-[2-(hexanoylamino)ethoxy]ethyl]pentanediamide?
The IUPAC name of (2R)-N'-(3-bromo-2,4,6-trimethylphenyl)-2-(butanoylamino)-N-[2-[2-(hexanoylamino)ethoxy]ethyl]pentanediamide (CID 174208771) is (2R)-N'-(3-bromo-2,4,6-trimethylphenyl)-2-(butanoylamino)-N-[2-[2-(hexanoylamino)ethoxy]ethyl]pentanediamide.
What is the SMILES notation for (2R)-N'-(3-bromo-2,4,6-trimethylphenyl)-2-(butanoylamino)-N-[2-[2-(hexanoylamino)ethoxy]ethyl]pentanediamide?
The canonical SMILES for (2R)-N'-(3-bromo-2,4,6-trimethylphenyl)-2-(butanoylamino)-N-[2-[2-(hexanoylamino)ethoxy]ethyl]pentanediamide is CCCCCC(=O)NCCOCCNC(=O)[C@@H](CCC(=O)Nc1c(C)cc(C)c(Br)c1C)NC(=O)CCC.
What is the InChIKey of (2R)-N'-(3-bromo-2,4,6-trimethylphenyl)-2-(butanoylamino)-N-[2-[2-(hexanoylamino)ethoxy]ethyl]pentanediamide?
The InChIKey is IHDCFRNYHGMRLA-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H45BrN4O5/c1-6-8-9-11-23(34)30-14-16-38-17-15-31-28(37)22(32-24(35)10-7-2)12-13-25(36)33-27-20(4)18-19(3)26(29)21(27)5/h18,22H,6-17H2,1-5H3,(H,30,34)(H,31,37)(H,32,35)(H,33,36)/t22-/m1/s1.
What are the key properties of (2R)-N'-(3-bromo-2,4,6-trimethylphenyl)-2-(butanoylamino)-N-[2-[2-(hexanoylamino)ethoxy]ethyl]pentanediamide?
(2R)-N'-(3-bromo-2,4,6-trimethylphenyl)-2-(butanoylamino)-N-[2-[2-(hexanoylamino)ethoxy]ethyl]pentanediamide has a molecular weight of 597.60 g/mol, XLogP of 4.21, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N'-(3-bromo-2,4,6-trimethylphenyl)-2-(butanoylamino)-N-[2-[2-(hexanoylamino)ethoxy]ethyl]pentanediamide is sourced from PubChem (CID 174208771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).