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

C26H43N3O5 — CID 18036323

IUPACtert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(CC)cc1
InChIInChI=1S/C26H43N3O5/c1-8-10-11-16-29(24(32)21(17-30)28-25(33)34-26(5,6)7)22(23(31)27-18(3)4)20-14-12-19(9-2)13-15-20/h12-15,18,21-22,30H,8-11,16-17H2,1-7H3,(H,27,31)(H,28,33)
InChIKeyGAQGZUPWPMYATI-UHFFFAOYSA-N
MW477.65 g/mol
LogP3.72
Rot. Bonds12

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

tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18036323) has the molecular formula C26H43N3O5 and a molecular weight of 477.65 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID18036323
Molecular FormulaC26H43N3O5
Molecular Weight477.65 g/mol
Exact Mass477.32
IUPAC Nametert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(CC)cc1
InChIInChI=1S/C26H43N3O5/c1-8-10-11-16-29(24(32)21(17-30)28-25(33)34-26(5,6)7)22(23(31)27-18(3)4)20-14-12-19(9-2)13-15-20/h12-15,18,21-22,30H,8-11,16-17H2,1-7H3,(H,27,31)(H,28,33)
InChIKeyGAQGZUPWPMYATI-UHFFFAOYSA-N
XLogP3.72
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 53.72
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-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037466
tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18036263
tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18053423
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-[hexyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036833
tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035757
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-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-octylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18218040
methyl 2-[[2-(4-ethylphenyl)-2-[hexyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
CID 18036907
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-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037758
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18036323) is tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1ccc(CC)cc1.
What is the InChIKey of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is GAQGZUPWPMYATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O5/c1-8-10-11-16-29(24(32)21(17-30)28-25(33)34-26(5,6)7)22(23(31)27-18(3)4)20-14-12-19(9-2)13-15-20/h12-15,18,21-22,30H,8-11,16-17H2,1-7H3,(H,27,31)(H,28,33).
What are the key properties of tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 477.65 g/mol, XLogP of 3.72, 12 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-(4-ethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18036323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).