tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate

C30H43N3O4 — CID 18013574

IUPACtert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccc(C)cc1C
InChIInChI=1S/C30H43N3O4/c1-8-9-13-18-33(28(35)23(4)32-29(36)37-30(5,6)7)26(25-17-16-21(2)19-22(25)3)27(34)31-20-24-14-11-10-12-15-24/h10-12,14-17,19,23,26H,8-9,13,18,20H2,1-7H3,(H,31,34)(H,32,36)
InChIKeyWSIMLPGBNHRBCV-UHFFFAOYSA-N
MW509.69 g/mol
LogP5.59
Rot. Bonds11

About tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18013574) has the molecular formula C30H43N3O4 and a molecular weight of 509.69 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18013574
Molecular FormulaC30H43N3O4
Molecular Weight509.69 g/mol
Exact Mass509.33
IUPAC Nametert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccc(C)cc1C
InChIInChI=1S/C30H43N3O4/c1-8-9-13-18-33(28(35)23(4)32-29(36)37-30(5,6)7)26(25-17-16-21(2)19-22(25)3)27(34)31-20-24-14-11-10-12-15-24/h10-12,14-17,19,23,26H,8-9,13,18,20H2,1-7H3,(H,31,34)(H,32,36)
InChIKeyWSIMLPGBNHRBCV-UHFFFAOYSA-N
XLogP5.59
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.69
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014144
tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18014999
tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18013544
tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060314
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18054044
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
CID 18014712
tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047204
tert-butyl N-[1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18013424
tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18030674
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18013949
tert-butyl N-[1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18026459
tert-butyl N-[2-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-butylamino]-2-oxoethyl]carbamate
CID 18018704

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate (CID 18013574) is tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate is CCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1ccc(C)cc1C.
What is the InChIKey of tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is WSIMLPGBNHRBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O4/c1-8-9-13-18-33(28(35)23(4)32-29(36)37-30(5,6)7)26(25-17-16-21(2)19-22(25)3)27(34)31-20-24-14-11-10-12-15-24/h10-12,14-17,19,23,26H,8-9,13,18,20H2,1-7H3,(H,31,34)(H,32,36).
What are the key properties of tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 509.69 g/mol, XLogP of 5.59, 11 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-(2,4-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18013574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).