tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C25H39N3O5 — CID 18032607

IUPACtert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESC=Cc1cccc(C(C(=O)NCCCCC)N(CC)C(=O)C(CO)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H39N3O5/c1-7-10-11-15-26-22(30)21(19-14-12-13-18(8-2)16-19)28(9-3)23(31)20(17-29)27-24(32)33-25(4,5)6/h8,12-14,16,20-21,29H,2,7,9-11,15,17H2,1,3-6H3,(H,26,30)(H,27,32)
InChIKeyRJZOZZSUNXWXMZ-UHFFFAOYSA-N
MW461.60 g/mol
LogP3.41
Rot. Bonds12

About tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18032607) has the molecular formula C25H39N3O5 and a molecular weight of 461.60 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID18032607
Molecular FormulaC25H39N3O5
Molecular Weight461.60 g/mol
Exact Mass461.29
IUPAC Nametert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESC=Cc1cccc(C(C(=O)NCCCCC)N(CC)C(=O)C(CO)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H39N3O5/c1-7-10-11-15-26-22(30)21(19-14-12-13-18(8-2)16-19)28(9-3)23(31)20(17-29)27-24(32)33-25(4,5)6/h8,12-14,16,20-21,29H,2,7,9-11,15,17H2,1,3-6H3,(H,26,30)(H,27,32)
InChIKeyRJZOZZSUNXWXMZ-UHFFFAOYSA-N
XLogP3.41
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 53.41
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-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-prop-2-enylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033462
tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055405
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032606
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057117
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18014937
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211474
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032614
tert-butyl N-[1-[[2-(butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-prop-2-enylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033400
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048567
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-hexylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042582
tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019212
tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18212042

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18032607) is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is C=Cc1cccc(C(C(=O)NCCCCC)N(CC)C(=O)C(CO)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is RJZOZZSUNXWXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O5/c1-7-10-11-15-26-22(30)21(19-14-12-13-18(8-2)16-19)28(9-3)23(31)20(17-29)27-24(32)33-25(4,5)6/h8,12-14,16,20-21,29H,2,7,9-11,15,17H2,1,3-6H3,(H,26,30)(H,27,32).
What are the key properties of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 461.60 g/mol, XLogP of 3.41, 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-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18032607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).