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

C30H43N3O4 — CID 18020249

IUPACtert-butyl N-[2-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate
SMILESCCCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccccc1C
InChIInChI=1S/C30H43N3O4/c1-6-7-8-9-15-20-33(26(34)22-32-29(36)37-30(3,4)5)27(25-19-14-13-16-23(25)2)28(35)31-21-24-17-11-10-12-18-24/h10-14,16-19,27H,6-9,15,20-22H2,1-5H3,(H,31,35)(H,32,36)
InChIKeyJBIDQQDBWSRWSG-UHFFFAOYSA-N
MW509.69 g/mol
LogP5.68
Rot. Bonds13

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

tert-butyl N-[2-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate (PubChem CID 18020249) has the molecular formula C30H43N3O4 and a molecular weight of 509.69 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate
PubChem CID18020249
Molecular FormulaC30H43N3O4
Molecular Weight509.69 g/mol
Exact Mass509.33
IUPAC Nametert-butyl N-[2-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate
SMILESCCCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccccc1C
InChIInChI=1S/C30H43N3O4/c1-6-7-8-9-15-20-33(26(34)22-32-29(36)37-30(3,4)5)27(25-19-14-13-16-23(25)2)28(35)31-21-24-17-11-10-12-18-24/h10-14,16-19,27H,6-9,15,20-22H2,1-5H3,(H,31,35)(H,32,36)
InChIKeyJBIDQQDBWSRWSG-UHFFFAOYSA-N
XLogP5.68
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 55.68
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)-2-oxo-1-phenylethyl]-hexylamino]-2-oxoethyl]carbamate
CID 18019649
tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate
CID 18019674
tert-butyl N-[2-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butylamino]-2-oxoethyl]carbamate
CID 18018704
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-[hexyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18019827
tert-butyl N-[2-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate
CID 18019825
tert-butyl N-[2-[heptyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18020397
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019108
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019112
tert-butyl N-[1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-butylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041339
tert-butyl N-[1-[[2-(butylamino)-1-(2-methylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217637

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate (CID 18020249) is tert-butyl N-[2-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate is CCCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccccc1C.
What is the InChIKey of tert-butyl N-[2-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate?
The InChIKey is JBIDQQDBWSRWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O4/c1-6-7-8-9-15-20-33(26(34)22-32-29(36)37-30(3,4)5)27(25-19-14-13-16-23(25)2)28(35)31-21-24-17-11-10-12-18-24/h10-14,16-19,27H,6-9,15,20-22H2,1-5H3,(H,31,35)(H,32,36).
What are the key properties of tert-butyl N-[2-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate has a molecular weight of 509.69 g/mol, XLogP of 5.68, 13 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-(2-methylphenyl)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18020249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).