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

C26H35N3O4 — CID 18017129

IUPACtert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
SMILESCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cccc(C)c1
InChIInChI=1S/C26H35N3O4/c1-6-15-29(22(30)18-28-25(32)33-26(3,4)5)23(21-14-10-11-19(2)16-21)24(31)27-17-20-12-8-7-9-13-20/h7-14,16,23H,6,15,17-18H2,1-5H3,(H,27,31)(H,28,32)
InChIKeyFNCMFQSNSCRBPT-UHFFFAOYSA-N
MW453.58 g/mol
LogP4.12
Rot. Bonds9

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

tert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate (PubChem CID 18017129) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
PubChem CID18017129
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Nametert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
SMILESCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cccc(C)c1
InChIInChI=1S/C26H35N3O4/c1-6-15-29(22(30)18-28-25(32)33-26(3,4)5)23(21-14-10-11-19(2)16-21)24(31)27-17-20-12-8-7-9-13-20/h7-14,16,23H,6,15,17-18H2,1-5H3,(H,27,31)(H,28,32)
InChIKeyFNCMFQSNSCRBPT-UHFFFAOYSA-N
XLogP4.12
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017249
tert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019124
tert-butyl N-[2-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017279
tert-butyl N-[2-[[2-(benzylamino)-2-oxo-1-phenylethyl]-hexylamino]-2-oxoethyl]carbamate
CID 18019649
tert-butyl N-[2-[[2-(benzylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
CID 18016799
tert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-butan-2-ylamino]-2-oxoethyl]carbamate
CID 18018839
tert-butyl N-[2-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
CID 18016874
tert-butyl N-[2-[butyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18018552
tert-butyl N-[2-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
CID 18016840
tert-butyl N-[2-[[2-(4-methoxyanilino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017134
tert-butyl N-[2-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butylamino]-2-oxoethyl]carbamate
CID 18018704
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]-propylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate (CID 18017129) is tert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate is CCCN(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]-propylamino]-2-oxoethyl]carbamate?
The InChIKey is FNCMFQSNSCRBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-6-15-29(22(30)18-28-25(32)33-26(3,4)5)23(21-14-10-11-19(2)16-21)24(31)27-17-20-12-8-7-9-13-20/h7-14,16,23H,6,15,17-18H2,1-5H3,(H,27,31)(H,28,32).
What are the key properties of tert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate has a molecular weight of 453.58 g/mol, XLogP of 4.12, 9 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]-propylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18017129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).