tert-butyl 2-[4-[4-(4-iodophenyl)butanoylamino]butyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]acetate

C26H43IN2O4 — CID 177072974

IUPACtert-butyl 2-[4-[4-(4-iodophenyl)butanoylamino]butyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]acetate
SMILESCC(C)(C)OCCN(CCCCNC(=O)CCCc1ccc(I)cc1)CC(=O)OC(C)(C)C
InChIInChI=1S/C26H43IN2O4/c1-25(2,3)32-19-18-29(20-24(31)33-26(4,5)6)17-8-7-16-28-23(30)11-9-10-21-12-14-22(27)15-13-21/h12-15H,7-11,16-20H2,1-6H3,(H,28,30)
InChIKeyBANXTESSWXCPLB-UHFFFAOYSA-N
MW574.54 g/mol
LogP4.97
Rot. Bonds14

About tert-butyl 2-[4-[4-(4-iodophenyl)butanoylamino]butyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]acetate

tert-butyl 2-[4-[4-(4-iodophenyl)butanoylamino]butyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]acetate (PubChem CID 177072974) has the molecular formula C26H43IN2O4 and a molecular weight of 574.54 g/mol. Its IUPAC name is tert-butyl 2-[4-[4-(4-iodophenyl)butanoylamino]butyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[4-(4-iodophenyl)butanoylamino]butyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]acetate
PubChem CID177072974
Molecular FormulaC26H43IN2O4
Molecular Weight574.54 g/mol
Exact Mass574.23
IUPAC Nametert-butyl 2-[4-[4-(4-iodophenyl)butanoylamino]butyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]acetate
SMILESCC(C)(C)OCCN(CCCCNC(=O)CCCc1ccc(I)cc1)CC(=O)OC(C)(C)C
InChIInChI=1S/C26H43IN2O4/c1-25(2,3)32-19-18-29(20-24(31)33-26(4,5)6)17-8-7-16-28-23(30)11-9-10-21-12-14-22(27)15-13-21/h12-15H,7-11,16-20H2,1-6H3,(H,28,30)
InChIKeyBANXTESSWXCPLB-UHFFFAOYSA-N
XLogP4.97
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.54
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[4-(4-iodophenyl)butanoylamino]ethyl]carbamate
CID 177072985
methyl (2S)-2-[[(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-6-[4-(4-iodophenyl)butanoylamino]hexanoate
CID 139557098
methyl (2S)-6-[4-(4-iodophenyl)butanoylamino]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[2-(trimethyl-λ4-sulfanyl)ethoxycarbonylamino]pentanoyl]amino]hexanoate
CID 167078013
methyl (2S)-6-[4-(4-iodophenyl)butanoylamino]-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(2-trimethylsilylethoxycarbonylamino)pentanoyl]amino]hexanoate
CID 150162166
tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-oxo-2-(pentylamino)ethyl]amino]ethyl]amino]acetate
CID 18778829
(2R)-6-[4-(4-iodophenyl)butanoylamino]-2-(methylamino)hexanoic acid
CID 163386296
tert-butyl N-[3-[3-(4-methoxyphenyl)propanoylamino]propyl]-N-[6-[3-[3-(4-methoxyphenyl)propanoylamino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 86577062
6-(4-iodophenyl)-N-[2-(methylamino)ethyl]hexanamide
CID 119500842
N-(2-amino-2-methylpropyl)-5-(4-iodophenyl)pentanamide
CID 119630034
4-(4-iodophenyl)-N-methylbutanamide
CID 148600520
6-[4-(4-iodophenyl)butanoylamino]-2-(propan-2-ylamino)hexanoic acid
CID 177080541
tert-butyl N-[4-[2-(4-chlorophenyl)ethylamino]-4-oxobutyl]carbamate
CID 9211021

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[4-(4-iodophenyl)butanoylamino]butyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]acetate?
The IUPAC name of tert-butyl 2-[4-[4-(4-iodophenyl)butanoylamino]butyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]acetate (CID 177072974) is tert-butyl 2-[4-[4-(4-iodophenyl)butanoylamino]butyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[4-[4-(4-iodophenyl)butanoylamino]butyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[4-[4-(4-iodophenyl)butanoylamino]butyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]acetate is CC(C)(C)OCCN(CCCCNC(=O)CCCc1ccc(I)cc1)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[4-[4-(4-iodophenyl)butanoylamino]butyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]acetate?
The InChIKey is BANXTESSWXCPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43IN2O4/c1-25(2,3)32-19-18-29(20-24(31)33-26(4,5)6)17-8-7-16-28-23(30)11-9-10-21-12-14-22(27)15-13-21/h12-15H,7-11,16-20H2,1-6H3,(H,28,30).
What are the key properties of tert-butyl 2-[4-[4-(4-iodophenyl)butanoylamino]butyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]acetate?
tert-butyl 2-[4-[4-(4-iodophenyl)butanoylamino]butyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]acetate has a molecular weight of 574.54 g/mol, XLogP of 4.97, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[4-(4-iodophenyl)butanoylamino]butyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]acetate is sourced from PubChem (CID 177072974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).