tert-butyl N-[1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C26H33N3O6 — CID 55542112

IUPACtert-butyl N-[1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H33N3O6/c1-5-29(17-23(30)27-19-11-12-21-22(16-19)34-14-13-33-21)24(31)20(15-18-9-7-6-8-10-18)28-25(32)35-26(2,3)4/h6-12,16,20H,5,13-15,17H2,1-4H3,(H,27,30)(H,28,32)
InChIKeyHLMXHPCJWKQHTR-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.38
Rot. Bonds8

About tert-butyl N-[1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 55542112) has the molecular formula C26H33N3O6 and a molecular weight of 483.57 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID55542112
Molecular FormulaC26H33N3O6
Molecular Weight483.57 g/mol
Exact Mass483.24
IUPAC Nametert-butyl N-[1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H33N3O6/c1-5-29(17-23(30)27-19-11-12-21-22(16-19)34-14-13-33-21)24(31)20(15-18-9-7-6-8-10-18)28-25(32)35-26(2,3)4/h6-12,16,20H,5,13-15,17H2,1-4H3,(H,27,30)(H,28,32)
InChIKeyHLMXHPCJWKQHTR-UHFFFAOYSA-N
XLogP3.38
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

trimethylsilyl (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 164771640
tert-butyl N-[(2R)-1-(diethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 11624892
1,4-dioxane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 70374272
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-4-methylpentanamide
CID 43008615
2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-methylpentanamide
CID 119682062
2-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 4786420
(2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid;2,2-dimethylbutanoyl chloride;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;trimethylsilyl (2S)-2-[[2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 164957520
N'-benzyl-N'-[2-(tert-butylamino)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxamide
CID 43814830
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
CID 55755078
tert-butyl N-[1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42943863
tert-butyl N-(3-oxo-1-phenylpentan-2-yl)carbamate
CID 20726658
methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]benzoate
CID 27833410

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 55542112) is tert-butyl N-[1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is HLMXHPCJWKQHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O6/c1-5-29(17-23(30)27-19-11-12-21-22(16-19)34-14-13-33-21)24(31)20(15-18-9-7-6-8-10-18)28-25(32)35-26(2,3)4/h6-12,16,20H,5,13-15,17H2,1-4H3,(H,27,30)(H,28,32).
What are the key properties of tert-butyl N-[1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 483.57 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 55542112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).