tert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate

C28H39N3O4 — CID 18019124

IUPACtert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate
SMILESCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cccc(C)c1
InChIInChI=1S/C28H39N3O4/c1-6-7-11-17-31(24(32)20-30-27(34)35-28(3,4)5)25(23-16-12-13-21(2)18-23)26(33)29-19-22-14-9-8-10-15-22/h8-10,12-16,18,25H,6-7,11,17,19-20H2,1-5H3,(H,29,33)(H,30,34)
InChIKeyZYQTXPDPFGTIKF-UHFFFAOYSA-N
MW481.64 g/mol
LogP4.90
Rot. Bonds11

About tert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate (PubChem CID 18019124) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate
PubChem CID18019124
Molecular FormulaC28H39N3O4
Molecular Weight481.64 g/mol
Exact Mass481.29
IUPAC Nametert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate
SMILESCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cccc(C)c1
InChIInChI=1S/C28H39N3O4/c1-6-7-11-17-31(24(32)20-30-27(34)35-28(3,4)5)25(23-16-12-13-21(2)18-23)26(33)29-19-22-14-9-8-10-15-22/h8-10,12-16,18,25H,6-7,11,17,19-20H2,1-5H3,(H,29,33)(H,30,34)
InChIKeyZYQTXPDPFGTIKF-UHFFFAOYSA-N
XLogP4.90
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017129
tert-butyl N-[2-[[2-(benzylamino)-2-oxo-1-phenylethyl]-hexylamino]-2-oxoethyl]carbamate
CID 18019649
tert-butyl N-[2-[butyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18018552
tert-butyl N-[2-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017249
tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18013424
tert-butyl N-[2-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butylamino]-2-oxoethyl]carbamate
CID 18018704
tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217086
tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18026249
tert-butyl N-[2-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate
CID 18020249
tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
CID 18016840
tert-butyl N-[2-[hexyl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18019696
tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate
CID 18015415

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate (CID 18019124) is tert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate is CCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cccc(C)c1.
What is the InChIKey of tert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate?
The InChIKey is ZYQTXPDPFGTIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-6-7-11-17-31(24(32)20-30-27(34)35-28(3,4)5)25(23-16-12-13-21(2)18-23)26(33)29-19-22-14-9-8-10-15-22/h8-10,12-16,18,25H,6-7,11,17,19-20H2,1-5H3,(H,29,33)(H,30,34).
What are the key properties of tert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate has a molecular weight of 481.64 g/mol, XLogP of 4.90, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18019124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).