tert-butyl 2-[[2-acetamido-3-(1-methylindol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate

C26H39N3O4 — CID 175532862

IUPACtert-butyl 2-[[2-acetamido-3-(1-methylindol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate
SMILESCC(=O)NC(Cc1cn(C)c2ccccc12)C(=O)NC(CCC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H39N3O4/c1-17(30)27-21(15-18-16-29(8)22-12-10-9-11-19(18)22)23(31)28-20(13-14-25(2,3)4)24(32)33-26(5,6)7/h9-12,16,20-21H,13-15H2,1-8H3,(H,27,30)(H,28,31)
InChIKeyJEXFPEFMVHVYGV-UHFFFAOYSA-N
MW457.62 g/mol
LogP3.88
Rot. Bonds8

About tert-butyl 2-[[2-acetamido-3-(1-methylindol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate

tert-butyl 2-[[2-acetamido-3-(1-methylindol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate (PubChem CID 175532862) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 g/mol. Its IUPAC name is tert-butyl 2-[[2-acetamido-3-(1-methylindol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-acetamido-3-(1-methylindol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate
PubChem CID175532862
Molecular FormulaC26H39N3O4
Molecular Weight457.62 g/mol
Exact Mass457.29
IUPAC Nametert-butyl 2-[[2-acetamido-3-(1-methylindol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate
SMILESCC(=O)NC(Cc1cn(C)c2ccccc12)C(=O)NC(CCC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H39N3O4/c1-17(30)27-21(15-18-16-29(8)22-12-10-9-11-19(18)22)23(31)28-20(13-14-25(2,3)4)24(32)33-26(5,6)7/h9-12,16,20-21H,13-15H2,1-8H3,(H,27,30)(H,28,31)
InChIKeyJEXFPEFMVHVYGV-UHFFFAOYSA-N
XLogP3.88
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[[2-acetamido-3-(1-methylindol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate with MolForge

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Related Compounds

tert-butyl (2S)-2-[[(2S)-2-(methylamino)-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohept-6-enoate
CID 175634613
tert-butyl 2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate
CID 175532878
3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 166669213
tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
CID 166105990
(2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid
CID 95466654
(2R)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126483043
benzyl (2R)-3-(1-methylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 131718329
tert-butyl (2S)-2-[[2-[[2-(1-azabicyclo[2.2.2]octane-4-carbonylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
CID 166105939
tert-butyl N-[1-[(6-methoxy-3-pyridinyl)amino]-3-(1-methylindol-3-yl)-1-oxopropan-2-yl]carbamate
CID 135637963
(2R)-2-[[(2S)-5-amino-2-(chloroamino)-5-oxopentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126498928
(2-methylpropan-2-yl)oxycarbonyl 2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]acetate
CID 126483127
tert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]carbamate
CID 135637960

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-acetamido-3-(1-methylindol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate?
The IUPAC name of tert-butyl 2-[[2-acetamido-3-(1-methylindol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate (CID 175532862) is tert-butyl 2-[[2-acetamido-3-(1-methylindol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate.
What is the SMILES notation for tert-butyl 2-[[2-acetamido-3-(1-methylindol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate?
The canonical SMILES for tert-butyl 2-[[2-acetamido-3-(1-methylindol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate is CC(=O)NC(Cc1cn(C)c2ccccc12)C(=O)NC(CCC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[2-acetamido-3-(1-methylindol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate?
The InChIKey is JEXFPEFMVHVYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O4/c1-17(30)27-21(15-18-16-29(8)22-12-10-9-11-19(18)22)23(31)28-20(13-14-25(2,3)4)24(32)33-26(5,6)7/h9-12,16,20-21H,13-15H2,1-8H3,(H,27,30)(H,28,31).
What are the key properties of tert-butyl 2-[[2-acetamido-3-(1-methylindol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate?
tert-butyl 2-[[2-acetamido-3-(1-methylindol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate has a molecular weight of 457.62 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-acetamido-3-(1-methylindol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate is sourced from PubChem (CID 175532862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).