tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate

C27H41N3O4 — CID 18021564

IUPACtert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESC#CN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NC(C)(C)C)c1cccc(C)c1C
InChIInChI=1S/C27H41N3O4/c1-12-17(3)21(28-25(33)34-27(9,10)11)24(32)30(13-2)22(23(31)29-26(6,7)8)20-16-14-15-18(4)19(20)5/h2,14-17,21-22H,12H2,1,3-11H3,(H,28,33)(H,29,31)
InChIKeyNOBMTTXMFUEHAO-UHFFFAOYSA-N
MW471.64 g/mol
LogP4.62
Rot. Bonds7

About tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18021564) has the molecular formula C27H41N3O4 and a molecular weight of 471.64 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18021564
Molecular FormulaC27H41N3O4
Molecular Weight471.64 g/mol
Exact Mass471.31
IUPAC Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESC#CN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NC(C)(C)C)c1cccc(C)c1C
InChIInChI=1S/C27H41N3O4/c1-12-17(3)21(28-25(33)34-27(9,10)11)24(32)30(13-2)22(23(31)29-26(6,7)8)20-16-14-15-18(4)19(20)5/h2,14-17,21-22H,12H2,1,3-11H3,(H,28,33)(H,29,31)
InChIKeyNOBMTTXMFUEHAO-UHFFFAOYSA-N
XLogP4.62
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.64
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021571
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021444
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021624
tert-butyl N-[1-[ethynyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021536
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18023094
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021482
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021024
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044334
tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024729
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021588
tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethynylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044370
methyl 2-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]acetate
CID 18021622

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18021564) is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate is C#CN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NC(C)(C)C)c1cccc(C)c1C.
What is the InChIKey of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is NOBMTTXMFUEHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O4/c1-12-17(3)21(28-25(33)34-27(9,10)11)24(32)30(13-2)22(23(31)29-26(6,7)8)20-16-14-15-18(4)19(20)5/h2,14-17,21-22H,12H2,1,3-11H3,(H,28,33)(H,29,31).
What are the key properties of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 471.64 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18021564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).