tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C34H49N3O4 — CID 18216530

IUPACtert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(C)cc1
InChIInChI=1S/C34H49N3O4/c1-6-7-14-23-37(30(27-21-19-25(2)20-22-27)31(38)35-28-17-12-9-13-18-28)32(39)29(24-26-15-10-8-11-16-26)36-33(40)41-34(3,4)5/h8,10-11,15-16,19-22,28-30H,6-7,9,12-14,17-18,23-24H2,1-5H3,(H,35,38)(H,36,40)
InChIKeyXHBOBPMZDCJGJH-UHFFFAOYSA-N
MW563.78 g/mol
LogP6.64
Rot. Bonds12

About tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18216530) has the molecular formula C34H49N3O4 and a molecular weight of 563.78 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID18216530
Molecular FormulaC34H49N3O4
Molecular Weight563.78 g/mol
Exact Mass563.37
IUPAC Nametert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(C)cc1
InChIInChI=1S/C34H49N3O4/c1-6-7-14-23-37(30(27-21-19-25(2)20-22-27)31(38)35-28-17-12-9-13-18-28)32(39)29(24-26-15-10-8-11-16-26)36-33(40)41-34(3,4)5/h8,10-11,15-16,19-22,28-30H,6-7,9,12-14,17-18,23-24H2,1-5H3,(H,35,38)(H,36,40)
InChIKeyXHBOBPMZDCJGJH-UHFFFAOYSA-N
XLogP6.64
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.78
LogP ≤ 56.64
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-[1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217700
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217190
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216725
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216500
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217850
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-hexylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211430
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18212000
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-ethylphenyl)-2-oxoethyl]-pentylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210920
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-hexylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217250
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-heptylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217666
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214745

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18216530) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCCCCN(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(C)cc1.
What is the InChIKey of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is XHBOBPMZDCJGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N3O4/c1-6-7-14-23-37(30(27-21-19-25(2)20-22-27)31(38)35-28-17-12-9-13-18-28)32(39)29(24-26-15-10-8-11-16-26)36-33(40)41-34(3,4)5/h8,10-11,15-16,19-22,28-30H,6-7,9,12-14,17-18,23-24H2,1-5H3,(H,35,38)(H,36,40).
What are the key properties of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 563.78 g/mol, XLogP of 6.64, 12 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-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18216530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).