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

C25H37N3O4 — CID 175532878

IUPACtert-butyl 2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate
SMILESCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H37N3O4/c1-16(29)27-21(14-17-15-26-19-11-9-8-10-18(17)19)22(30)28-20(12-13-24(2,3)4)23(31)32-25(5,6)7/h8-11,15,20-21,26H,12-14H2,1-7H3,(H,27,29)(H,28,30)
InChIKeyHSKWGSHSEYMEGV-UHFFFAOYSA-N
MW443.59 g/mol
LogP3.87
Rot. Bonds8

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

tert-butyl 2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate (PubChem CID 175532878) has the molecular formula C25H37N3O4 and a molecular weight of 443.59 g/mol. Its IUPAC name is tert-butyl 2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate.

Molecular Properties

Compound Nametert-butyl 2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate
PubChem CID175532878
Molecular FormulaC25H37N3O4
Molecular Weight443.59 g/mol
Exact Mass443.28
IUPAC Nametert-butyl 2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate
SMILESCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C25H37N3O4/c1-16(29)27-21(14-17-15-26-19-11-9-8-10-18(17)19)22(30)28-20(12-13-24(2,3)4)23(31)32-25(5,6)7/h8-11,15,20-21,26H,12-14H2,1-7H3,(H,27,29)(H,28,30)
InChIKeyHSKWGSHSEYMEGV-UHFFFAOYSA-N
XLogP3.87
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

tert-butyl N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131724766
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
tert-butyl 2-[[2-acetamido-3-(1-methylindol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate
CID 175532862
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-propan-2-ylpropanamide
CID 40720853
tert-butyl (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-iodohexanoate
CID 163827195
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-methylpentanoate
CID 167000272
tert-butyl (2S)-6-amino-2-[[(2S)-3-(1H-indol-3-yl)-2-(4-phenylanilino)propanoyl]amino]hexanoate
CID 102020139
tert-butyl (2S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxyamino]hexanoate
CID 131724348
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanamide
CID 15923665
tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617478
tert-butyl (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoate
CID 11384252

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate?
The IUPAC name of tert-butyl 2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate (CID 175532878) is tert-butyl 2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate.
What is the SMILES notation for tert-butyl 2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate?
The canonical SMILES for tert-butyl 2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate is CC(=O)NC(Cc1c[nH]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-(1H-indol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate?
The InChIKey is HSKWGSHSEYMEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4/c1-16(29)27-21(14-17-15-26-19-11-9-8-10-18(17)19)22(30)28-20(12-13-24(2,3)4)23(31)32-25(5,6)7/h8-11,15,20-21,26H,12-14H2,1-7H3,(H,27,29)(H,28,30).
What are the key properties of tert-butyl 2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate?
tert-butyl 2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate has a molecular weight of 443.59 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5,5-dimethylhexanoate is sourced from PubChem (CID 175532878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).