tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C27H33N3O5 — CID 18032925

IUPACtert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESC#CN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cc(C)cc(C)c1
InChIInChI=1S/C27H33N3O5/c1-8-30(25(33)22(16-31)29-26(34)35-27(5,6)7)23(20-14-17(2)13-18(3)15-20)24(32)28-21-12-10-9-11-19(21)4/h1,9-15,22-23,31H,16H2,2-7H3,(H,28,32)(H,29,34)
InChIKeyBFHGFLCORKUGIG-UHFFFAOYSA-N
MW479.58 g/mol
LogP3.60
Rot. Bonds7

About tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18032925) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID18032925
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Nametert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESC#CN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cc(C)cc(C)c1
InChIInChI=1S/C27H33N3O5/c1-8-30(25(33)22(16-31)29-26(34)35-27(5,6)7)23(20-14-17(2)13-18(3)15-20)24(32)28-21-12-10-9-11-19(21)4/h1,9-15,22-23,31H,16H2,2-7H3,(H,28,32)(H,29,34)
InChIKeyBFHGFLCORKUGIG-UHFFFAOYSA-N
XLogP3.60
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate
CID 18010125
tert-butyl N-[1-[ethynyl-[2-(2-methylanilino)-2-oxo-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055560
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032763
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-methylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032823
tert-butyl N-[1-[ethynyl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18027120
tert-butyl N-[1-[ethynyl-[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055665
tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18034515
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032853
tert-butyl N-[1-[ethynyl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18067020
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate
CID 18010215
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032922
tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044370

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18032925) is tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is C#CN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccccc1C)c1cc(C)cc(C)c1.
What is the InChIKey of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is BFHGFLCORKUGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-8-30(25(33)22(16-31)29-26(34)35-27(5,6)7)23(20-14-17(2)13-18(3)15-20)24(32)28-21-12-10-9-11-19(21)4/h1,9-15,22-23,31H,16H2,2-7H3,(H,28,32)(H,29,34).
What are the key properties of tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 479.58 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18032925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).