tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate

C24H39N3O6 — CID 18036263

IUPACtert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(O)cc1
InChIInChI=1S/C24H39N3O6/c1-7-8-9-14-27(22(31)19(15-28)26-23(32)33-24(4,5)6)20(21(30)25-16(2)3)17-10-12-18(29)13-11-17/h10-13,16,19-20,28-29H,7-9,14-15H2,1-6H3,(H,25,30)(H,26,32)
InChIKeyDETHXYDXNRJUCN-UHFFFAOYSA-N
MW465.59 g/mol
LogP2.86
Rot. Bonds11

About tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18036263) has the molecular formula C24H39N3O6 and a molecular weight of 465.59 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18036263
Molecular FormulaC24H39N3O6
Molecular Weight465.59 g/mol
Exact Mass465.28
IUPAC Nametert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(O)cc1
InChIInChI=1S/C24H39N3O6/c1-7-8-9-14-27(22(31)19(15-28)26-23(32)33-24(4,5)6)20(21(30)25-16(2)3)17-10-12-18(29)13-11-17/h10-13,16,19-20,28-29H,7-9,14-15H2,1-6H3,(H,25,30)(H,26,32)
InChIKeyDETHXYDXNRJUCN-UHFFFAOYSA-N
XLogP2.86
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[hexyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036833
tert-butyl N-[3-hydroxy-1-[[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18037658
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036323
tert-butyl N-[3-hydroxy-1-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18033983
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18212055
tert-butyl N-[5-amino-1-[heptyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18065903
tert-butyl N-[3-hydroxy-1-[[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18037643
tert-butyl N-[1-[hexyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025433
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxyphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036273
tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18034271
tert-butyl N-[1-[butyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035768
tert-butyl 2-[[2-[heptyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 18037415

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate (CID 18036263) is tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate is CCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(O)cc1.
What is the InChIKey of tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is DETHXYDXNRJUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O6/c1-7-8-9-14-27(22(31)19(15-28)26-23(32)33-24(4,5)6)20(21(30)25-16(2)3)17-10-12-18(29)13-11-17/h10-13,16,19-20,28-29H,7-9,14-15H2,1-6H3,(H,25,30)(H,26,32).
What are the key properties of tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 465.59 g/mol, XLogP of 2.86, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18036263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).