tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C29H39N3O5 — CID 18039735

IUPACtert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=Cc1cccc(C(C(=O)Nc2ccccc2C)N(CCO)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)c1
InChIInChI=1S/C29H39N3O5/c1-8-21-13-11-14-22(18-21)25(26(34)30-23-15-10-9-12-20(23)4)32(16-17-33)27(35)24(19(2)3)31-28(36)37-29(5,6)7/h8-15,18-19,24-25,33H,1,16-17H2,2-7H3,(H,30,34)(H,31,36)
InChIKeySVMSPPRUGCQHOJ-UHFFFAOYSA-N
MW509.65 g/mol
LogP4.69
Rot. Bonds10

About tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18039735) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID18039735
Molecular FormulaC29H39N3O5
Molecular Weight509.65 g/mol
Exact Mass509.29
IUPAC Nametert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=Cc1cccc(C(C(=O)Nc2ccccc2C)N(CCO)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)c1
InChIInChI=1S/C29H39N3O5/c1-8-21-13-11-14-22(18-21)25(26(34)30-23-15-10-9-12-20(23)4)32(16-17-33)27(35)24(19(2)3)31-28(36)37-29(5,6)7/h8-15,18-19,24-25,33H,1,16-17H2,2-7H3,(H,30,34)(H,31,36)
InChIKeySVMSPPRUGCQHOJ-UHFFFAOYSA-N
XLogP4.69
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-[[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-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18038883
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
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-[[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18039828
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-octylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043442
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18043157
tert-butyl N-[1-[butan-2-yl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036030
tert-butyl N-[1-[tert-butyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035460
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034037
ethyl 3-[[2-(3-ethenylphenyl)-2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]propanoate
CID 18022641

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18039735) is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is C=Cc1cccc(C(C(=O)Nc2ccccc2C)N(CCO)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)c1.
What is the InChIKey of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is SVMSPPRUGCQHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O5/c1-8-21-13-11-14-22(18-21)25(26(34)30-23-15-10-9-12-20(23)4)32(16-17-33)27(35)24(19(2)3)31-28(36)37-29(5,6)7/h8-15,18-19,24-25,33H,1,16-17H2,2-7H3,(H,30,34)(H,31,36).
What are the key properties of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 509.65 g/mol, XLogP of 4.69, 10 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-(2-methylanilino)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18039735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).