tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

C28H47N3O5 — CID 18045521

IUPACtert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1ccc(C)c(C)c1)N(CCO)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H47N3O5/c1-10-11-21(6)29-25(33)24(22-13-12-19(4)20(5)17-22)31(14-15-32)26(34)23(16-18(2)3)30-27(35)36-28(7,8)9/h12-13,17-18,21,23-24,32H,10-11,14-16H2,1-9H3,(H,29,33)(H,30,35)
InChIKeyTTZWPEIULSBTKT-UHFFFAOYSA-N
MW505.70 g/mol
LogP4.41
Rot. Bonds12

About tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18045521) has the molecular formula C28H47N3O5 and a molecular weight of 505.70 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18045521
Molecular FormulaC28H47N3O5
Molecular Weight505.70 g/mol
Exact Mass505.35
IUPAC Nametert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1ccc(C)c(C)c1)N(CCO)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H47N3O5/c1-10-11-21(6)29-25(33)24(22-13-12-19(4)20(5)17-22)31(14-15-32)26(34)23(16-18(2)3)30-27(35)36-28(7,8)9/h12-13,17-18,21,23-24,32H,10-11,14-16H2,1-9H3,(H,29,33)(H,30,35)
InChIKeyTTZWPEIULSBTKT-UHFFFAOYSA-N
XLogP4.41
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.70
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043811
tert-butyl N-[3-hydroxy-1-[2-hydroxyethyl-[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18034166
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045401
tert-butyl N-[1-[2-hydroxyethyl-[1-(2-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045326
tert-butyl N-[1-[[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-hexylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048370
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18049224
tert-butyl N-[3-hydroxy-1-[[1-(4-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18034451
tert-butyl N-[1-[ethyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043916
tert-butyl N-[1-[[2-(butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011320
tert-butyl N-[5-amino-1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066326
tert-butyl N-[1-[heptyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048806
tert-butyl N-[1-[hexyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048146

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18045521) is tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCCC(C)NC(=O)C(c1ccc(C)c(C)c1)N(CCO)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is TTZWPEIULSBTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N3O5/c1-10-11-21(6)29-25(33)24(22-13-12-19(4)20(5)17-22)31(14-15-32)26(34)23(16-18(2)3)30-27(35)36-28(7,8)9/h12-13,17-18,21,23-24,32H,10-11,14-16H2,1-9H3,(H,29,33)(H,30,35).
What are the key properties of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 505.70 g/mol, XLogP of 4.41, 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-(3,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18045521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).