tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C26H43N3O5 — CID 18039956

IUPACtert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1cccc(O)c1)N(CCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C26H43N3O5/c1-9-12-18(5)27-23(31)22(19-13-11-14-20(30)16-19)29(15-10-2)24(32)21(17(3)4)28-25(33)34-26(6,7)8/h11,13-14,16-18,21-22,30H,9-10,12,15H2,1-8H3,(H,27,31)(H,28,33)
InChIKeyRQFWGURAHXCVDP-UHFFFAOYSA-N
MW477.65 g/mol
LogP4.53
Rot. Bonds11

About tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18039956) has the molecular formula C26H43N3O5 and a molecular weight of 477.65 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID18039956
Molecular FormulaC26H43N3O5
Molecular Weight477.65 g/mol
Exact Mass477.32
IUPAC Nametert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1cccc(O)c1)N(CCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C26H43N3O5/c1-9-12-18(5)27-23(31)22(19-13-11-14-20(30)16-19)29(15-10-2)24(32)21(17(3)4)28-25(33)34-26(6,7)8/h11,13-14,16-18,21-22,30H,9-10,12,15H2,1-8H3,(H,27,31)(H,28,33)
InChIKeyRQFWGURAHXCVDP-UHFFFAOYSA-N
XLogP4.53
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022856
tert-butyl N-[1-[hexyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025421
tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18026276
tert-butyl N-[1-[ethyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038216
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-[ethyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038171
tert-butyl N-[1-[butyl-[2-(tert-butylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041379
tert-butyl N-[3-hydroxy-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18036251
tert-butyl N-[4-amino-1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18051071
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022916
tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025136
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040013

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18039956) is tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCC(C)NC(=O)C(c1cccc(O)c1)N(CCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is RQFWGURAHXCVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O5/c1-9-12-18(5)27-23(31)22(19-13-11-14-20(30)16-19)29(15-10-2)24(32)21(17(3)4)28-25(33)34-26(6,7)8/h11,13-14,16-18,21-22,30H,9-10,12,15H2,1-8H3,(H,27,31)(H,28,33).
What are the key properties of tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 477.65 g/mol, XLogP of 4.53, 11 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-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18039956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).