tert-butyl N-[2-[butan-2-yl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate

C27H41N3O4 — CID 18018928

IUPACtert-butyl N-[2-[butan-2-yl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESC=Cc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CC)c1
InChIInChI=1S/C27H41N3O4/c1-7-19(3)30(23(31)18-28-26(33)34-27(4,5)6)24(21-14-12-13-20(8-2)17-21)25(32)29-22-15-10-9-11-16-22/h8,12-14,17,19,22,24H,2,7,9-11,15-16,18H2,1,3-6H3,(H,28,33)(H,29,32)
InChIKeyJAAYKRXBBDKHEM-UHFFFAOYSA-N
MW471.64 g/mol
LogP4.97
Rot. Bonds9

About tert-butyl N-[2-[butan-2-yl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[butan-2-yl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 18018928) has the molecular formula C27H41N3O4 and a molecular weight of 471.64 g/mol. Its IUPAC name is tert-butyl N-[2-[butan-2-yl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[butan-2-yl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
PubChem CID18018928
Molecular FormulaC27H41N3O4
Molecular Weight471.64 g/mol
Exact Mass471.31
IUPAC Nametert-butyl N-[2-[butan-2-yl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESC=Cc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CC)c1
InChIInChI=1S/C27H41N3O4/c1-7-19(3)30(23(31)18-28-26(33)34-27(4,5)6)24(21-14-12-13-20(8-2)17-21)25(32)29-22-15-10-9-11-16-22/h8,12-14,17,19,22,24H,2,7,9-11,15-16,18H2,1,3-6H3,(H,28,33)(H,29,32)
InChIKeyJAAYKRXBBDKHEM-UHFFFAOYSA-N
XLogP4.97
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.64
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-[butan-2-yl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[butan-2-yl-[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018924
tert-butyl N-[2-[butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018643
tert-butyl N-[2-[[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017499
tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017501
tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-2-oxoethyl]carbamate
CID 18020067
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021493
tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012943
tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046858
methyl 2-[[2-[cyclobutyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate
CID 18017797
tert-butyl N-[2-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclopropylamino]-2-oxoethyl]carbamate
CID 18016645
tert-butyl N-[1-[butan-2-yl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18013227
methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate
CID 18013237

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[butan-2-yl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[butan-2-yl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 18018928) is tert-butyl N-[2-[butan-2-yl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[butan-2-yl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[butan-2-yl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate is C=Cc1cccc(C(C(=O)NC2CCCCC2)N(C(=O)CNC(=O)OC(C)(C)C)C(C)CC)c1.
What is the InChIKey of tert-butyl N-[2-[butan-2-yl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The InChIKey is JAAYKRXBBDKHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O4/c1-7-19(3)30(23(31)18-28-26(33)34-27(4,5)6)24(21-14-12-13-20(8-2)17-21)25(32)29-22-15-10-9-11-16-22/h8,12-14,17,19,22,24H,2,7,9-11,15-16,18H2,1,3-6H3,(H,28,33)(H,29,32).
What are the key properties of tert-butyl N-[2-[butan-2-yl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[butan-2-yl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 471.64 g/mol, XLogP of 4.97, 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-[butan-2-yl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18018928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).