tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C28H43N3O5 — CID 18039583

IUPACtert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCc1cc(C(C(=O)NC2CCCCC2)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C2CC2)ccc1O
InChIInChI=1S/C28H43N3O5/c1-17(2)23(30-27(35)36-28(4,5)6)26(34)31(21-13-14-21)24(19-12-15-22(32)18(3)16-19)25(33)29-20-10-8-7-9-11-20/h12,15-17,20-21,23-24,32H,7-11,13-14H2,1-6H3,(H,29,33)(H,30,35)
InChIKeyZKJJTIYPFRFJQR-UHFFFAOYSA-N
MW501.67 g/mol
LogP4.73
Rot. Bonds8

About tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18039583) has the molecular formula C28H43N3O5 and a molecular weight of 501.67 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID18039583
Molecular FormulaC28H43N3O5
Molecular Weight501.67 g/mol
Exact Mass501.32
IUPAC Nametert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCc1cc(C(C(=O)NC2CCCCC2)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C2CC2)ccc1O
InChIInChI=1S/C28H43N3O5/c1-17(2)23(30-27(35)36-28(4,5)6)26(34)31(21-13-14-21)24(19-12-15-22(32)18(3)16-19)25(33)29-20-10-8-7-9-11-20/h12,15-17,20-21,23-24,32H,7-11,13-14H2,1-6H3,(H,29,33)(H,30,35)
InChIKeyZKJJTIYPFRFJQR-UHFFFAOYSA-N
XLogP4.73
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.67
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033883
tert-butyl N-[1-[cyclopropyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039581
tert-butyl N-[1-[butyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041578
tert-butyl N-[4-amino-1-[cyclobutyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052123
ethyl 3-[[2-[cyclopropyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-hydroxy-3-methylphenyl)acetyl]amino]propanoate
CID 18039591
tert-butyl N-[1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012218
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043573
tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040708
tert-butyl N-[5-amino-1-[cyclobutyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063523
tert-butyl N-[2-[cyclobutyl-[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18017923
tert-butyl N-[1-[cyclopropyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022481
tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
CID 18010813

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18039583) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxobutan-2-yl]carbamate is Cc1cc(C(C(=O)NC2CCCCC2)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C2CC2)ccc1O.
What is the InChIKey of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ZKJJTIYPFRFJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O5/c1-17(2)23(30-27(35)36-28(4,5)6)26(34)31(21-13-14-21)24(19-12-15-22(32)18(3)16-19)25(33)29-20-10-8-7-9-11-20/h12,15-17,20-21,23-24,32H,7-11,13-14H2,1-6H3,(H,29,33)(H,30,35).
What are the key properties of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 501.67 g/mol, XLogP of 4.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18039583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).