N-[3-[2-(3-bromopropanoylamino)-3-[3-(3-bromopropanoylamino)propoxy]-2-[3-(3-bromopropanoylamino)propoxymethyl]propoxy]propyl]butanamide

C26H47Br3N4O7 — CID 134260809

IUPACN-[3-[2-(3-bromopropanoylamino)-3-[3-(3-bromopropanoylamino)propoxy]-2-[3-(3-bromopropanoylamino)propoxymethyl]propoxy]propyl]butanamide
SMILESCCCC(=O)NCCCOCC(COCCCNC(=O)CCBr)(COCCCNC(=O)CCBr)NC(=O)CCBr
InChIInChI=1S/C26H47Br3N4O7/c1-2-6-22(34)30-13-3-16-38-19-26(33-25(37)9-12-29,20-39-17-4-14-31-23(35)7-10-27)21-40-18-5-15-32-24(36)8-11-28/h2-21H2,1H3,(H,30,34)(H,31,35)(H,32,36)(H,33,37)
InChIKeyLOOAFAJKACTCSY-UHFFFAOYSA-N
MW767.39 g/mol
LogP2.57
Rot. Bonds27

About N-[3-[2-(3-bromopropanoylamino)-3-[3-(3-bromopropanoylamino)propoxy]-2-[3-(3-bromopropanoylamino)propoxymethyl]propoxy]propyl]butanamide

N-[3-[2-(3-bromopropanoylamino)-3-[3-(3-bromopropanoylamino)propoxy]-2-[3-(3-bromopropanoylamino)propoxymethyl]propoxy]propyl]butanamide (PubChem CID 134260809) has the molecular formula C26H47Br3N4O7 and a molecular weight of 767.39 g/mol. Its IUPAC name is N-[3-[2-(3-bromopropanoylamino)-3-[3-(3-bromopropanoylamino)propoxy]-2-[3-(3-bromopropanoylamino)propoxymethyl]propoxy]propyl]butanamide.

Molecular Properties

Compound NameN-[3-[2-(3-bromopropanoylamino)-3-[3-(3-bromopropanoylamino)propoxy]-2-[3-(3-bromopropanoylamino)propoxymethyl]propoxy]propyl]butanamide
PubChem CID134260809
Molecular FormulaC26H47Br3N4O7
Molecular Weight767.39 g/mol
Exact Mass764.10
IUPAC NameN-[3-[2-(3-bromopropanoylamino)-3-[3-(3-bromopropanoylamino)propoxy]-2-[3-(3-bromopropanoylamino)propoxymethyl]propoxy]propyl]butanamide
SMILESCCCC(=O)NCCCOCC(COCCCNC(=O)CCBr)(COCCCNC(=O)CCBr)NC(=O)CCBr
InChIInChI=1S/C26H47Br3N4O7/c1-2-6-22(34)30-13-3-16-38-19-26(33-25(37)9-12-29,20-39-17-4-14-31-23(35)7-10-27)21-40-18-5-15-32-24(36)8-11-28/h2-21H2,1H3,(H,30,34)(H,31,35)(H,32,36)(H,33,37)
InChIKeyLOOAFAJKACTCSY-UHFFFAOYSA-N
XLogP2.57
TPSA144.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500767.39
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propyl]butanamide
CID 121313484
N-[3-(2-chloroethoxy)propyl]butanamide
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N'-(3-butoxypropyl)-N-butylbutanediamide
CID 4602776
N'-[1-[3-[[2-(methylamino)acetyl]amino]propoxy]-2-[3-[[2-(methylamino)acetyl]amino]propoxymethyl]-3-[3-(propanoylamino)propoxy]propan-2-yl]butanediamide
CID 59344599
ethane;N-[5-[5-(2-oxopropoxy)pentoxy]pentyl]butanamide
CID 156794458
4-(4-acetamidophenoxy)-N-[3-[3-[3-[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]-2-(butanoylamino)propoxy]propanoylamino]propyl]butanamide
CID 142559551
butyl 5-[[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate
CID 129026969
N'-(3-butoxypropyl)-N-heptylbutanediamide
CID 5116303
3-bromo-N-propylpropanamide
CID 12680973
N-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]butanamide
CID 89176712
N-(3-bromopropyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103208692
5-bromo-N-(2-butoxyethyl)pentanamide
CID 10016485

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-bromopropanoylamino)-3-[3-(3-bromopropanoylamino)propoxy]-2-[3-(3-bromopropanoylamino)propoxymethyl]propoxy]propyl]butanamide?
The IUPAC name of N-[3-[2-(3-bromopropanoylamino)-3-[3-(3-bromopropanoylamino)propoxy]-2-[3-(3-bromopropanoylamino)propoxymethyl]propoxy]propyl]butanamide (CID 134260809) is N-[3-[2-(3-bromopropanoylamino)-3-[3-(3-bromopropanoylamino)propoxy]-2-[3-(3-bromopropanoylamino)propoxymethyl]propoxy]propyl]butanamide.
What is the SMILES notation for N-[3-[2-(3-bromopropanoylamino)-3-[3-(3-bromopropanoylamino)propoxy]-2-[3-(3-bromopropanoylamino)propoxymethyl]propoxy]propyl]butanamide?
The canonical SMILES for N-[3-[2-(3-bromopropanoylamino)-3-[3-(3-bromopropanoylamino)propoxy]-2-[3-(3-bromopropanoylamino)propoxymethyl]propoxy]propyl]butanamide is CCCC(=O)NCCCOCC(COCCCNC(=O)CCBr)(COCCCNC(=O)CCBr)NC(=O)CCBr.
What is the InChIKey of N-[3-[2-(3-bromopropanoylamino)-3-[3-(3-bromopropanoylamino)propoxy]-2-[3-(3-bromopropanoylamino)propoxymethyl]propoxy]propyl]butanamide?
The InChIKey is LOOAFAJKACTCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47Br3N4O7/c1-2-6-22(34)30-13-3-16-38-19-26(33-25(37)9-12-29,20-39-17-4-14-31-23(35)7-10-27)21-40-18-5-15-32-24(36)8-11-28/h2-21H2,1H3,(H,30,34)(H,31,35)(H,32,36)(H,33,37).
What are the key properties of N-[3-[2-(3-bromopropanoylamino)-3-[3-(3-bromopropanoylamino)propoxy]-2-[3-(3-bromopropanoylamino)propoxymethyl]propoxy]propyl]butanamide?
N-[3-[2-(3-bromopropanoylamino)-3-[3-(3-bromopropanoylamino)propoxy]-2-[3-(3-bromopropanoylamino)propoxymethyl]propoxy]propyl]butanamide has a molecular weight of 767.39 g/mol, XLogP of 2.57, 27 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-bromopropanoylamino)-3-[3-(3-bromopropanoylamino)propoxy]-2-[3-(3-bromopropanoylamino)propoxymethyl]propoxy]propyl]butanamide is sourced from PubChem (CID 134260809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).