tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C32H55N3O5 — CID 18049017

IUPACtert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1ccccc1O
InChIInChI=1S/C32H55N3O5/c1-8-10-12-13-14-18-22-35(30(38)26(23-24(3)4)34-31(39)40-32(5,6)7)28(25-19-15-16-20-27(25)36)29(37)33-21-17-11-9-2/h15-16,19-20,24,26,28,36H,8-14,17-18,21-23H2,1-7H3,(H,33,37)(H,34,39)
InChIKeyQOOAWBHXZIFING-UHFFFAOYSA-N
MW561.81 g/mol
LogP6.87
Rot. Bonds18

About tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18049017) has the molecular formula C32H55N3O5 and a molecular weight of 561.81 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18049017
Molecular FormulaC32H55N3O5
Molecular Weight561.81 g/mol
Exact Mass561.41
IUPAC Nametert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCCCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1ccccc1O
InChIInChI=1S/C32H55N3O5/c1-8-10-12-13-14-18-22-35(30(38)26(23-24(3)4)34-31(39)40-32(5,6)7)28(25-19-15-16-20-27(25)36)29(37)33-21-17-11-9-2/h15-16,19-20,24,26,28,36H,8-14,17-18,21-23H2,1-7H3,(H,33,37)(H,34,39)
InChIKeyQOOAWBHXZIFING-UHFFFAOYSA-N
XLogP6.87
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.81
LogP ≤ 56.87
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-[4-methyl-1-[[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1-oxopentan-2-yl]carbamate
CID 18047607
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045310
tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18049016
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-[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-[heptyl-[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 18031632
tert-butyl N-[1-[2-hydroxyethyl-[1-(2-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045327
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048972
tert-butyl N-[1-[heptyl-[1-(2-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048739
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-heptylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048912
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18049152
tert-butyl N-[1-[[2-(butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045880

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18049017) is tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate is CCCCCCCCN(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C(=O)NCCCCC)c1ccccc1O.
What is the InChIKey of tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is QOOAWBHXZIFING-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N3O5/c1-8-10-12-13-14-18-22-35(30(38)26(23-24(3)4)34-31(39)40-32(5,6)7)28(25-19-15-16-20-27(25)36)29(37)33-21-17-11-9-2/h15-16,19-20,24,26,28,36H,8-14,17-18,21-23H2,1-7H3,(H,33,37)(H,34,39).
What are the key properties of tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 561.81 g/mol, XLogP of 6.87, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18049017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).