tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C29H41N3O4 — CID 18043919

IUPACtert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cccc(C)c1
InChIInChI=1S/C29H41N3O4/c1-8-32(27(34)24(17-20(2)3)31-28(35)36-29(5,6)7)25(23-16-12-13-21(4)18-23)26(33)30-19-22-14-10-9-11-15-22/h9-16,18,20,24-25H,8,17,19H2,1-7H3,(H,30,33)(H,31,35)
InChIKeyVRYLGBFXEFMAJX-UHFFFAOYSA-N
MW495.66 g/mol
LogP5.14
Rot. Bonds10

About tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18043919) has the molecular formula C29H41N3O4 and a molecular weight of 495.66 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18043919
Molecular FormulaC29H41N3O4
Molecular Weight495.66 g/mol
Exact Mass495.31
IUPAC Nametert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cccc(C)c1
InChIInChI=1S/C29H41N3O4/c1-8-32(27(34)24(17-20(2)3)31-28(35)36-29(5,6)7)25(23-16-12-13-21(4)18-23)26(33)30-19-22-14-10-9-11-15-22/h9-16,18,20,24-25H,8,17,19H2,1-7H3,(H,30,33)(H,31,35)
InChIKeyVRYLGBFXEFMAJX-UHFFFAOYSA-N
XLogP5.14
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

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-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049619
ethyl 3-[[2-[ethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18043926
tert-butyl N-[1-[ethyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043920
tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048314
tert-butyl N-[1-[ethyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043916
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043589
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055274
tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038339
tert-butyl N-[1-[[2-(benzylamino)-1-(4-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045929
tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18014279
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021074

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18043919) is tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate is CCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cccc(C)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is VRYLGBFXEFMAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O4/c1-8-32(27(34)24(17-20(2)3)31-28(35)36-29(5,6)7)25(23-16-12-13-21(4)18-23)26(33)30-19-22-14-10-9-11-15-22/h9-16,18,20,24-25H,8,17,19H2,1-7H3,(H,30,33)(H,31,35).
What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 495.66 g/mol, XLogP of 5.14, 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-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18043919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).