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

C27H43N3O4 — CID 18019108

IUPACtert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate
SMILESCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccccc1C
InChIInChI=1S/C27H43N3O4/c1-6-7-13-18-30(23(31)19-28-26(33)34-27(3,4)5)24(22-17-12-11-14-20(22)2)25(32)29-21-15-9-8-10-16-21/h11-12,14,17,21,24H,6-10,13,15-16,18-19H2,1-5H3,(H,28,33)(H,29,32)
InChIKeyVXXPFPDCQUGDLB-UHFFFAOYSA-N
MW473.66 g/mol
LogP5.03
Rot. Bonds10

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

tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate (PubChem CID 18019108) has the molecular formula C27H43N3O4 and a molecular weight of 473.66 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate
PubChem CID18019108
Molecular FormulaC27H43N3O4
Molecular Weight473.66 g/mol
Exact Mass473.33
IUPAC Nametert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate
SMILESCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccccc1C
InChIInChI=1S/C27H43N3O4/c1-6-7-13-18-30(23(31)19-28-26(33)34-27(3,4)5)24(22-17-12-11-14-20(22)2)25(32)29-21-15-9-8-10-16-21/h11-12,14,17,21,24H,6-10,13,15-16,18-19H2,1-5H3,(H,28,33)(H,29,32)
InChIKeyVXXPFPDCQUGDLB-UHFFFAOYSA-N
XLogP5.03
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 55.03
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-[2-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

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-(2,4-dimethylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018703
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020728
tert-butyl N-[2-[cyanomethyl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18015973
tert-butyl N-[2-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-2-oxoethyl]carbamate
CID 18019674
tert-butyl N-[2-[butyl-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018568
tert-butyl N-[2-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-heptylamino]-2-oxoethyl]carbamate
CID 18020249
tert-butyl N-[2-[cyclobutyl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18017683
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216500
tert-butyl N-[2-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019112
tert-butyl N-[5-amino-1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18065278
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-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate (CID 18019108) is tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate is CCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccccc1C.
What is the InChIKey of tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate?
The InChIKey is VXXPFPDCQUGDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O4/c1-6-7-13-18-30(23(31)19-28-26(33)34-27(3,4)5)24(22-17-12-11-14-20(22)2)25(32)29-21-15-9-8-10-16-21/h11-12,14,17,21,24H,6-10,13,15-16,18-19H2,1-5H3,(H,28,33)(H,29,32).
What are the key properties of tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate has a molecular weight of 473.66 g/mol, XLogP of 5.03, 10 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-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18019108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).