tert-butyl N-[2-[butyl-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate

C26H41N3O4 — CID 18018568

IUPACtert-butyl N-[2-[butyl-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(C)cc1
InChIInChI=1S/C26H41N3O4/c1-6-7-17-29(22(30)18-27-25(32)33-26(3,4)5)23(20-15-13-19(2)14-16-20)24(31)28-21-11-9-8-10-12-21/h13-16,21,23H,6-12,17-18H2,1-5H3,(H,27,32)(H,28,31)
InChIKeyUINXOZACMZEHHW-UHFFFAOYSA-N
MW459.63 g/mol
LogP4.64
Rot. Bonds9

About tert-butyl N-[2-[butyl-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[butyl-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 18018568) has the molecular formula C26H41N3O4 and a molecular weight of 459.63 g/mol. Its IUPAC name is tert-butyl N-[2-[butyl-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[butyl-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
PubChem CID18018568
Molecular FormulaC26H41N3O4
Molecular Weight459.63 g/mol
Exact Mass459.31
IUPAC Nametert-butyl N-[2-[butyl-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(C)cc1
InChIInChI=1S/C26H41N3O4/c1-6-7-17-29(22(30)18-27-25(32)33-26(3,4)5)23(20-15-13-19(2)14-16-20)24(31)28-21-11-9-8-10-12-21/h13-16,21,23H,6-12,17-18H2,1-5H3,(H,27,32)(H,28,31)
InChIKeyUINXOZACMZEHHW-UHFFFAOYSA-N
XLogP4.64
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.63
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020728
tert-butyl N-[2-[butyl-[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018703
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020698
tert-butyl N-[2-[butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018643
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019108
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
CID 18016963
tert-butyl N-[2-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019133
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18019993
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate
CID 18015523
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037663
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042508
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-ethylamino]-2-oxoethyl]carbamate
CID 18015568

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[butyl-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[butyl-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 18018568) is tert-butyl N-[2-[butyl-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[butyl-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[butyl-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate is CCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(C)cc1.
What is the InChIKey of tert-butyl N-[2-[butyl-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The InChIKey is UINXOZACMZEHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O4/c1-6-7-17-29(22(30)18-27-25(32)33-26(3,4)5)23(20-15-13-19(2)14-16-20)24(31)28-21-11-9-8-10-12-21/h13-16,21,23H,6-12,17-18H2,1-5H3,(H,27,32)(H,28,31).
What are the key properties of tert-butyl N-[2-[butyl-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[butyl-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 459.63 g/mol, XLogP of 4.64, 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-[butyl-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18018568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).