tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate

C25H37N3O4 — CID 18011500

IUPACtert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
SMILESC#Cc1ccccc1C(C(=O)NCCCC)N(CCC)C(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H37N3O4/c1-8-11-16-26-22(29)21(20-15-13-12-14-19(20)10-3)28(17-9-2)23(30)18(4)27-24(31)32-25(5,6)7/h3,12-15,18,21H,8-9,11,16-17H2,1-2,4-7H3,(H,26,29)(H,27,31)
InChIKeyJTJCDJHLCSNGJA-UHFFFAOYSA-N
MW443.59 g/mol
LogP3.78
Rot. Bonds10

About tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18011500) has the molecular formula C25H37N3O4 and a molecular weight of 443.59 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18011500
Molecular FormulaC25H37N3O4
Molecular Weight443.59 g/mol
Exact Mass443.28
IUPAC Nametert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
SMILESC#Cc1ccccc1C(C(=O)NCCCC)N(CCC)C(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H37N3O4/c1-8-11-16-26-22(29)21(20-15-13-12-14-19(20)10-3)28(17-9-2)23(30)18(4)27-24(31)32-25(5,6)7/h3,12-15,18,21H,8-9,11,16-17H2,1-2,4-7H3,(H,26,29)(H,27,31)
InChIKeyJTJCDJHLCSNGJA-UHFFFAOYSA-N
XLogP3.78
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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]-1-oxopropan-2-yl]carbamate
CID 18012925
tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014065
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18014922
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014067
tert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18011504
methyl 2-[[2-(2-ethynylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-octylamino]acetyl]amino]acetate
CID 18014932
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-[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]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037720
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025467
tert-butyl N-[4-amino-1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18054535
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
CID 18014643

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate (CID 18011500) is tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)NCCCC)N(CCC)C(=O)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is JTJCDJHLCSNGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4/c1-8-11-16-26-22(29)21(20-15-13-12-14-19(20)10-3)28(17-9-2)23(30)18(4)27-24(31)32-25(5,6)7/h3,12-15,18,21H,8-9,11,16-17H2,1-2,4-7H3,(H,26,29)(H,27,31).
What are the key properties of tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 443.59 g/mol, XLogP of 3.78, 10 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]-propylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18011500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).