tert-butyl N-[2-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate

C23H37N3O5 — CID 18019148

IUPACtert-butyl N-[2-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate
SMILESCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1cccc(O)c1
InChIInChI=1S/C23H37N3O5/c1-7-8-9-13-26(19(28)15-24-22(30)31-23(4,5)6)20(21(29)25-16(2)3)17-11-10-12-18(27)14-17/h10-12,14,16,20,27H,7-9,13,15H2,1-6H3,(H,24,30)(H,25,29)
InChIKeyXRQOYAYSISRNIT-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.50
Rot. Bonds10

About tert-butyl N-[2-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate (PubChem CID 18019148) has the molecular formula C23H37N3O5 and a molecular weight of 435.57 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate
PubChem CID18019148
Molecular FormulaC23H37N3O5
Molecular Weight435.57 g/mol
Exact Mass435.27
IUPAC Nametert-butyl N-[2-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate
SMILESCCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1cccc(O)c1
InChIInChI=1S/C23H37N3O5/c1-7-8-9-13-26(19(28)15-24-22(30)31-23(4,5)6)20(21(29)25-16(2)3)17-11-10-12-18(27)14-17/h10-12,14,16,20,27H,7-9,13,15H2,1-6H3,(H,24,30)(H,25,29)
InChIKeyXRQOYAYSISRNIT-UHFFFAOYSA-N
XLogP3.50
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[butyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18018593
tert-butyl N-[2-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019343
tert-butyl N-[2-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-2-oxoethyl]carbamate
CID 18020723
tert-butyl N-[2-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019133
tert-butyl N-[1-[heptyl-[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18014588
tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047648
tert-butyl N-[1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-pentylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041950
tert-butyl N-[1-[heptyl-[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048788
tert-butyl N-[2-[butyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18018552
tert-butyl N-[2-[hexyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
CID 18019736
ethyl 3-[[2-(3-hydroxyphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-pentylamino]acetyl]amino]propanoate
CID 18013461
tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019212

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate (CID 18019148) is tert-butyl N-[2-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate is CCCCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1cccc(O)c1.
What is the InChIKey of tert-butyl N-[2-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate?
The InChIKey is XRQOYAYSISRNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O5/c1-7-8-9-13-26(19(28)15-24-22(30)31-23(4,5)6)20(21(29)25-16(2)3)17-11-10-12-18(27)14-17/h10-12,14,16,20,27H,7-9,13,15H2,1-6H3,(H,24,30)(H,25,29).
What are the key properties of tert-butyl N-[2-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate has a molecular weight of 435.57 g/mol, XLogP of 3.50, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18019148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).