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

C28H43N3O4 — CID 18014065

IUPACtert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
SMILESC#Cc1ccccc1C(C(=O)NCCCC)N(CCCCCC)C(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H43N3O4/c1-8-11-13-16-20-31(26(33)21(4)30-27(34)35-28(5,6)7)24(25(32)29-19-12-9-2)23-18-15-14-17-22(23)10-3/h3,14-15,17-18,21,24H,8-9,11-13,16,19-20H2,1-2,4-7H3,(H,29,32)(H,30,34)
InChIKeyWNGQEIJAWMPWPI-UHFFFAOYSA-N
MW485.67 g/mol
LogP4.95
Rot. Bonds13

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

tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18014065) has the molecular formula C28H43N3O4 and a molecular weight of 485.67 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18014065
Molecular FormulaC28H43N3O4
Molecular Weight485.67 g/mol
Exact Mass485.33
IUPAC Nametert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
SMILESC#Cc1ccccc1C(C(=O)NCCCC)N(CCCCCC)C(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H43N3O4/c1-8-11-13-16-20-31(26(33)21(4)30-27(34)35-28(5,6)7)24(25(32)29-19-12-9-2)23-18-15-14-17-22(23)10-3/h3,14-15,17-18,21,24H,8-9,11-13,16,19-20H2,1-2,4-7H3,(H,29,32)(H,30,34)
InChIKeyWNGQEIJAWMPWPI-UHFFFAOYSA-N
XLogP4.95
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.67
LogP ≤ 54.95
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-[[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-[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
methyl 2-[[2-(2-ethynylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-octylamino]acetyl]amino]acetate
CID 18014932
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
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-(2-chloro-6-methylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18014927

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate (CID 18014065) is tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)NCCCC)N(CCCCCC)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]-hexylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is WNGQEIJAWMPWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O4/c1-8-11-13-16-20-31(26(33)21(4)30-27(34)35-28(5,6)7)24(25(32)29-19-12-9-2)23-18-15-14-17-22(23)10-3/h3,14-15,17-18,21,24H,8-9,11-13,16,19-20H2,1-2,4-7H3,(H,29,32)(H,30,34).
What are the key properties of tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 485.67 g/mol, XLogP of 4.95, 13 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]-hexylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18014065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).