tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C26H43N3O5 — CID 18044050

IUPACtert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCNC(=O)C(c1cccc(C)c1O)N(CC)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H43N3O5/c1-9-11-15-27-23(31)21(19-14-12-13-18(5)22(19)30)29(10-2)24(32)20(16-17(3)4)28-25(33)34-26(6,7)8/h12-14,17,20-21,30H,9-11,15-16H2,1-8H3,(H,27,31)(H,28,33)
InChIKeyRFGQYAFNDJCESF-UHFFFAOYSA-N
MW477.65 g/mol
LogP4.45
Rot. Bonds11

About tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18044050) has the molecular formula C26H43N3O5 and a molecular weight of 477.65 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18044050
Molecular FormulaC26H43N3O5
Molecular Weight477.65 g/mol
Exact Mass477.32
IUPAC Nametert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCNC(=O)C(c1cccc(C)c1O)N(CC)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H43N3O5/c1-9-11-15-27-23(31)21(19-14-12-13-18(5)22(19)30)29(10-2)24(32)20(16-17(3)4)28-25(33)34-26(6,7)8/h12-14,17,20-21,30H,9-11,15-16H2,1-8H3,(H,27,31)(H,28,33)
InChIKeyRFGQYAFNDJCESF-UHFFFAOYSA-N
XLogP4.45
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047187
tert-butyl N-[1-[butyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047183
tert-butyl N-[1-[butyl-[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047215
ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-pentylamino]acetyl]amino]propanoate
CID 18047766
ethyl 3-[[2-(2-hydroxy-3-methylphenyl)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-propylamino]acetyl]amino]propanoate
CID 18045771
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048324
tert-butyl N-[1-[[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045820
tert-butyl N-[4-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1-oxopentan-2-yl]carbamate
CID 18047607
tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048357
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
CID 18014695
tert-butyl N-[1-[[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045535
tert-butyl N-[1-[2-hydroxyethyl-[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045327

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18044050) is tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate is CCCCNC(=O)C(c1cccc(C)c1O)N(CC)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is RFGQYAFNDJCESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O5/c1-9-11-15-27-23(31)21(19-14-12-13-18(5)22(19)30)29(10-2)24(32)20(16-17(3)4)28-25(33)34-26(6,7)8/h12-14,17,20-21,30H,9-11,15-16H2,1-8H3,(H,27,31)(H,28,33).
What are the key properties of tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 477.65 g/mol, XLogP of 4.45, 11 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-(butylamino)-1-(2-hydroxy-3-methylphenyl)-2-oxoethyl]-ethylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18044050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).