tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate

C26H41N3O5 — CID 18022628

IUPACtert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESC=Cc1cccc(C(C(=O)NC(C)C)N(CCO)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)c1
InChIInChI=1S/C26H41N3O5/c1-9-18(5)21(28-25(33)34-26(6,7)8)24(32)29(14-15-30)22(23(31)27-17(3)4)20-13-11-12-19(10-2)16-20/h10-13,16-18,21-22,30H,2,9,14-15H2,1,3-8H3,(H,27,31)(H,28,33)
InChIKeyPBWUZTFXESRJHL-UHFFFAOYSA-N
MW475.63 g/mol
LogP3.66
Rot. Bonds11

About tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18022628) has the molecular formula C26H41N3O5 and a molecular weight of 475.63 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18022628
Molecular FormulaC26H41N3O5
Molecular Weight475.63 g/mol
Exact Mass475.30
IUPAC Nametert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESC=Cc1cccc(C(C(=O)NC(C)C)N(CCO)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)c1
InChIInChI=1S/C26H41N3O5/c1-9-18(5)21(28-25(33)34-26(6,7)8)24(32)29(14-15-30)22(23(31)27-17(3)4)20-13-11-12-19(10-2)16-20/h10-13,16-18,21-22,30H,2,9,14-15H2,1,3-8H3,(H,27,31)(H,28,33)
InChIKeyPBWUZTFXESRJHL-UHFFFAOYSA-N
XLogP3.66
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[[2-(3-ethenylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
CID 18022641
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040013
tert-butyl N-[1-[tert-butyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024053
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-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022637
tert-butyl N-[1-[cyclopropyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022343
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011229
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039735
tert-butyl 2-[[2-[butyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18024350
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056831
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024916
tert-butyl N-[1-[2-hydroxyethyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18022542

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18022628) is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate is C=Cc1cccc(C(C(=O)NC(C)C)N(CCO)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)c1.
What is the InChIKey of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is PBWUZTFXESRJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O5/c1-9-18(5)21(28-25(33)34-26(6,7)8)24(32)29(14-15-30)22(23(31)27-17(3)4)20-13-11-12-19(10-2)16-20/h10-13,16-18,21-22,30H,2,9,14-15H2,1,3-8H3,(H,27,31)(H,28,33).
What are the key properties of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 475.63 g/mol, XLogP of 3.66, 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-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18022628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).