tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate

C27H36N4O5 — CID 18049619

IUPACtert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cccc(C)c1
InChIInChI=1S/C27H36N4O5/c1-6-31(25(34)21(16-22(28)32)30-26(35)36-27(3,4)5)23(20-14-10-11-18(2)15-20)24(33)29-17-19-12-8-7-9-13-19/h7-15,21,23H,6,16-17H2,1-5H3,(H2,28,32)(H,29,33)(H,30,35)
InChIKeyXLFBEYDWINPGOL-UHFFFAOYSA-N
MW496.61 g/mol
LogP2.97
Rot. Bonds10

About tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18049619) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18049619
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC Nametert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate
SMILESCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cccc(C)c1
InChIInChI=1S/C27H36N4O5/c1-6-31(25(34)21(16-22(28)32)30-26(35)36-27(3,4)5)23(20-14-10-11-18(2)15-20)24(33)29-17-19-12-8-7-9-13-19/h7-15,21,23H,6,16-17H2,1-5H3,(H2,28,32)(H,29,33)(H,30,35)
InChIKeyXLFBEYDWINPGOL-UHFFFAOYSA-N
XLogP2.97
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043919
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049844
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-tert-butylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18052469
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18051164
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055274
tert-butyl N-[4-amino-1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-tert-butylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18052424
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-butylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18052934
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18061109
tert-butyl N-[1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043949
tert-butyl N-[4-amino-1-[butyl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052750
methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-propylamino]-2-(3-methylphenyl)acetyl]amino]acetate
CID 18051337
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050024

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18049619) is tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate is CCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cccc(C)c1.
What is the InChIKey of tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is XLFBEYDWINPGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O5/c1-6-31(25(34)21(16-22(28)32)30-26(35)36-27(3,4)5)23(20-14-10-11-18(2)15-20)24(33)29-17-19-12-8-7-9-13-19/h7-15,21,23H,6,16-17H2,1-5H3,(H2,28,32)(H,29,33)(H,30,35).
What are the key properties of tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 496.61 g/mol, XLogP of 2.97, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18049619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).