tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate

C25H37N3O5 — CID 18010828

IUPACtert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)N(C1CC1)C(C(=O)NC1CCCCC1)c1ccccc1O
InChIInChI=1S/C25H37N3O5/c1-16(26-24(32)33-25(2,3)4)23(31)28(18-14-15-18)21(19-12-8-9-13-20(19)29)22(30)27-17-10-6-5-7-11-17/h8-9,12-13,16-18,21,29H,5-7,10-11,14-15H2,1-4H3,(H,26,32)(H,27,30)
InChIKeyDSDHHOKBFXLODI-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.79
Rot. Bonds7

About tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18010828) has the molecular formula C25H37N3O5 and a molecular weight of 459.59 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18010828
Molecular FormulaC25H37N3O5
Molecular Weight459.59 g/mol
Exact Mass459.27
IUPAC Nametert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)N(C1CC1)C(C(=O)NC1CCCCC1)c1ccccc1O
InChIInChI=1S/C25H37N3O5/c1-16(26-24(32)33-25(2,3)4)23(31)28(18-14-15-18)21(19-12-8-9-13-20(19)29)22(30)27-17-10-6-5-7-11-17/h8-9,12-13,16-18,21,29H,5-7,10-11,14-15H2,1-4H3,(H,26,32)(H,27,30)
InChIKeyDSDHHOKBFXLODI-UHFFFAOYSA-N
XLogP3.79
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
CID 18010813
tert-butyl N-[4-amino-1-[cyclobutyl-[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18051868
tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18012148
tert-butyl N-[1-[cyclobutyl-[2-(2,6-dimethylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18011973
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-cyclopropylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033643
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045193
tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057583
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate
CID 18010832
tert-butyl N-[1-[cyclobutyl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18011978
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045223
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-cyclopropylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022423
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-methylphenyl)-2-oxoethyl]-ethylamino]-1-oxopropan-2-yl]carbamate
CID 18009703

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate (CID 18010828) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(=O)N(C1CC1)C(C(=O)NC1CCCCC1)c1ccccc1O.
What is the InChIKey of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is DSDHHOKBFXLODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O5/c1-16(26-24(32)33-25(2,3)4)23(31)28(18-14-15-18)21(19-12-8-9-13-20(19)29)22(30)27-17-10-6-5-7-11-17/h8-9,12-13,16-18,21,29H,5-7,10-11,14-15H2,1-4H3,(H,26,32)(H,27,30).
What are the key properties of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 459.59 g/mol, XLogP of 3.79, 7 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-(2-hydroxyphenyl)-2-oxoethyl]-cyclopropylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18010828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).