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

C28H35N3O4 — CID 18011504

IUPACtert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
SMILESC#Cc1ccccc1C(C(=O)NCc1ccccc1)N(CCC)C(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H35N3O4/c1-7-18-31(26(33)20(3)30-27(34)35-28(4,5)6)24(23-17-13-12-16-22(23)8-2)25(32)29-19-21-14-10-9-11-15-21/h2,9-17,20,24H,7,18-19H2,1,3-6H3,(H,29,32)(H,30,34)
InChIKeyXDWYXURVEVAYRK-UHFFFAOYSA-N
MW477.61 g/mol
LogP4.18
Rot. Bonds9

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

tert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18011504) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18011504
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Nametert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
SMILESC#Cc1ccccc1C(C(=O)NCc1ccccc1)N(CCC)C(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H35N3O4/c1-7-18-31(26(33)20(3)30-27(34)35-28(4,5)6)24(23-17-13-12-16-22(23)8-2)25(32)29-19-21-14-10-9-11-15-21/h2,9-17,20,24H,7,18-19H2,1,3-6H3,(H,29,32)(H,30,34)
InChIKeyXDWYXURVEVAYRK-UHFFFAOYSA-N
XLogP4.18
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18011500
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062804
tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012925
tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18014922
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]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014067
tert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034019
tert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 18012359
methyl 2-[[2-(2-ethynylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-octylamino]acetyl]amino]acetate
CID 18014932
tert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-butylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030029
methyl 2-[[2-(2-ethynylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]acetate
CID 18045712
tert-butyl 2-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2-ethynylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18009800

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate (CID 18011504) is tert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)NCc1ccccc1)N(CCC)C(=O)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is XDWYXURVEVAYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-7-18-31(26(33)20(3)30-27(34)35-28(4,5)6)24(23-17-13-12-16-22(23)8-2)25(32)29-19-21-14-10-9-11-15-21/h2,9-17,20,24H,7,18-19H2,1,3-6H3,(H,29,32)(H,30,34).
What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 477.61 g/mol, XLogP of 4.18, 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-(benzylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18011504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).