tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C26H37N3O5 — CID 18032983

IUPACtert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESC#CN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(C)c(C)c1
InChIInChI=1S/C26H37N3O5/c1-7-29(24(32)21(16-30)28-25(33)34-26(4,5)6)22(19-14-13-17(2)18(3)15-19)23(31)27-20-11-9-8-10-12-20/h1,13-15,20-22,30H,8-12,16H2,2-6H3,(H,27,31)(H,28,33)
InChIKeyUFBFWOKXVYALDP-UHFFFAOYSA-N
MW471.60 g/mol
LogP3.10
Rot. Bonds7

About tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18032983) has the molecular formula C26H37N3O5 and a molecular weight of 471.60 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID18032983
Molecular FormulaC26H37N3O5
Molecular Weight471.60 g/mol
Exact Mass471.27
IUPAC Nametert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESC#CN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(C)c(C)c1
InChIInChI=1S/C26H37N3O5/c1-7-29(24(32)21(16-30)28-25(33)34-26(4,5)6)22(19-14-13-17(2)18(3)15-19)23(31)27-20-11-9-8-10-12-20/h1,13-15,20-22,30H,8-12,16H2,2-6H3,(H,27,31)(H,28,33)
InChIKeyUFBFWOKXVYALDP-UHFFFAOYSA-N
XLogP3.10
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate
CID 18010183
tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035548
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032968
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036973
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037828
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043813
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-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034723
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18026713
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18067213
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032263
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034288

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18032983) is tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is C#CN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC1CCCCC1)c1ccc(C)c(C)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is UFBFWOKXVYALDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O5/c1-7-29(24(32)21(16-30)28-25(33)34-26(4,5)6)22(19-14-13-17(2)18(3)15-19)23(31)27-20-11-9-8-10-12-20/h1,13-15,20-22,30H,8-12,16H2,2-6H3,(H,27,31)(H,28,33).
What are the key properties of tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 471.60 g/mol, XLogP of 3.10, 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-(3,4-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18032983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).