(2-methoxy-2-pentan-3-yloxyethyl) 4-[3-[3-[(2-bromoacetyl)amino]propoxy]propylamino]-4-oxobutanoate

C20H37BrN2O7 — CID 122451535

IUPAC(2-methoxy-2-pentan-3-yloxyethyl) 4-[3-[3-[(2-bromoacetyl)amino]propoxy]propylamino]-4-oxobutanoate
SMILESCCC(CC)OC(COC(=O)CCC(=O)NCCCOCCCNC(=O)CBr)OC
InChIInChI=1S/C20H37BrN2O7/c1-4-16(5-2)30-20(27-3)15-29-19(26)9-8-17(24)22-10-6-12-28-13-7-11-23-18(25)14-21/h16,20H,4-15H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyBUOQDTDAQMPWBO-UHFFFAOYSA-N
MW497.43 g/mol
LogP1.91
Rot. Bonds19

About (2-methoxy-2-pentan-3-yloxyethyl) 4-[3-[3-[(2-bromoacetyl)amino]propoxy]propylamino]-4-oxobutanoate

(2-methoxy-2-pentan-3-yloxyethyl) 4-[3-[3-[(2-bromoacetyl)amino]propoxy]propylamino]-4-oxobutanoate (PubChem CID 122451535) has the molecular formula C20H37BrN2O7 and a molecular weight of 497.43 g/mol. Its IUPAC name is (2-methoxy-2-pentan-3-yloxyethyl) 4-[3-[3-[(2-bromoacetyl)amino]propoxy]propylamino]-4-oxobutanoate.

Molecular Properties

Compound Name(2-methoxy-2-pentan-3-yloxyethyl) 4-[3-[3-[(2-bromoacetyl)amino]propoxy]propylamino]-4-oxobutanoate
PubChem CID122451535
Molecular FormulaC20H37BrN2O7
Molecular Weight497.43 g/mol
Exact Mass496.18
IUPAC Name(2-methoxy-2-pentan-3-yloxyethyl) 4-[3-[3-[(2-bromoacetyl)amino]propoxy]propylamino]-4-oxobutanoate
SMILESCCC(CC)OC(COC(=O)CCC(=O)NCCCOCCCNC(=O)CBr)OC
InChIInChI=1S/C20H37BrN2O7/c1-4-16(5-2)30-20(27-3)15-29-19(26)9-8-17(24)22-10-6-12-28-13-7-11-23-18(25)14-21/h16,20H,4-15H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyBUOQDTDAQMPWBO-UHFFFAOYSA-N
XLogP1.91
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-(2-methoxyprop-2-enylamino)-4-oxobutanoate
CID 58035456
2-bromo-N-[3-[2-[2-[3-[(2-bromoacetyl)amino]propoxy]ethoxy]ethoxy]propyl]acetamide
CID 164805844
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[2-(tritiophosphanylmethoxy)prop-2-enylamino]butanoate
CID 58176005
5-[(2S)-2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid
CID 130455562
N'-(3-butoxypropyl)-N-butylbutanediamide
CID 4602776
2-[2-[2-[4-(3-azidopropylamino)-4-oxobutanoyl]oxyethoxy]-3-[2-[2-[4-(3-azidopropylamino)-4-oxobutanoyl]oxyethoxy]-3-[2-[2-[4-(3-azidopropylamino)-4-oxobutanoyl]oxyethoxy]-3-[2-[2-[4-(3-azidopropylamino)-4-oxobutanoyl]oxyethoxy]-3-[2-[2-[4-(3-azidopropylamino)-4-oxobutanoyl]oxyethoxy]-3-[2-[2-[4-(3-azidopropylamino)-4-oxobutanoyl]oxyethoxy]-3-[3-[4-(3-azidopropylamino)-4-oxobutanoyl]oxypropoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethyl 8-azido-4-oxooctanoate
CID 167674428
N'-(3-propoxypropyl)butanediamide
CID 153375512
methyl 4-[(4-methoxy-4-oxobutyl)amino]-4-oxobutanoate
CID 108808749
N'-(3-butoxypropyl)-N-heptylbutanediamide
CID 5116303
4-[3-[[2-(2,3-dimethoxypropoxy)acetyl]amino]propoxy]-N-pentylbutanamide
CID 59185260
4-[2-[2-hydroxy-1-[2-[2-hydroxy-1-[3-hydroxy-2-(2-hydroxy-1-methoxyethoxy)propoxy]ethoxy]-3-[4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoyl]oxypropoxy]ethoxy]butoxy]-4-oxobutanoic acid
CID 59456660
2-methylpropyl 4-(pentanoylamino)butanoate
CID 58096464

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-pentan-3-yloxyethyl) 4-[3-[3-[(2-bromoacetyl)amino]propoxy]propylamino]-4-oxobutanoate?
The IUPAC name of (2-methoxy-2-pentan-3-yloxyethyl) 4-[3-[3-[(2-bromoacetyl)amino]propoxy]propylamino]-4-oxobutanoate (CID 122451535) is (2-methoxy-2-pentan-3-yloxyethyl) 4-[3-[3-[(2-bromoacetyl)amino]propoxy]propylamino]-4-oxobutanoate.
What is the SMILES notation for (2-methoxy-2-pentan-3-yloxyethyl) 4-[3-[3-[(2-bromoacetyl)amino]propoxy]propylamino]-4-oxobutanoate?
The canonical SMILES for (2-methoxy-2-pentan-3-yloxyethyl) 4-[3-[3-[(2-bromoacetyl)amino]propoxy]propylamino]-4-oxobutanoate is CCC(CC)OC(COC(=O)CCC(=O)NCCCOCCCNC(=O)CBr)OC.
What is the InChIKey of (2-methoxy-2-pentan-3-yloxyethyl) 4-[3-[3-[(2-bromoacetyl)amino]propoxy]propylamino]-4-oxobutanoate?
The InChIKey is BUOQDTDAQMPWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37BrN2O7/c1-4-16(5-2)30-20(27-3)15-29-19(26)9-8-17(24)22-10-6-12-28-13-7-11-23-18(25)14-21/h16,20H,4-15H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of (2-methoxy-2-pentan-3-yloxyethyl) 4-[3-[3-[(2-bromoacetyl)amino]propoxy]propylamino]-4-oxobutanoate?
(2-methoxy-2-pentan-3-yloxyethyl) 4-[3-[3-[(2-bromoacetyl)amino]propoxy]propylamino]-4-oxobutanoate has a molecular weight of 497.43 g/mol, XLogP of 1.91, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-pentan-3-yloxyethyl) 4-[3-[3-[(2-bromoacetyl)amino]propoxy]propylamino]-4-oxobutanoate is sourced from PubChem (CID 122451535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).