tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C26H35N3O4 — CID 18038575

IUPACtert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC#Cc1ccccc1C(C(=O)NCCCC)N(C#C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C26H35N3O4/c1-9-12-17-27-23(30)22(20-16-14-13-15-19(20)10-2)29(11-3)24(31)21(18(4)5)28-25(32)33-26(6,7)8/h2-3,13-16,18,21-22H,9,12,17H2,1,4-8H3,(H,27,30)(H,28,32)
InChIKeyVRLMASISUMEZMC-UHFFFAOYSA-N
MW453.58 g/mol
LogP3.59
Rot. Bonds9

About tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18038575) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID18038575
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Nametert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC#Cc1ccccc1C(C(=O)NCCCC)N(C#C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C26H35N3O4/c1-9-12-17-27-23(30)22(20-16-14-13-15-19(20)10-2)29(11-3)24(31)21(18(4)5)28-25(32)33-26(6,7)8/h2-3,13-16,18,21-22H,9,12,17H2,1,4-8H3,(H,27,30)(H,28,32)
InChIKeyVRLMASISUMEZMC-UHFFFAOYSA-N
XLogP3.59
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041425
tert-butyl N-[1-[ethynyl-[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038573
tert-butyl N-[1-[butyl-[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041427
tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-prop-2-enylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039145
tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024610
ethyl 3-[[2-[ethynyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]propanoate
CID 18021486
tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038605
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038583
tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012925
tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18011500
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038652
tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014065

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18038575) is tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)NCCCC)N(C#C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is VRLMASISUMEZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-9-12-17-27-23(30)22(20-16-14-13-15-19(20)10-2)29(11-3)24(31)21(18(4)5)28-25(32)33-26(6,7)8/h2-3,13-16,18,21-22H,9,12,17H2,1,4-8H3,(H,27,30)(H,28,32).
What are the key properties of tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 453.58 g/mol, XLogP of 3.59, 9 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-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18038575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).