tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate

C25H41N3O5 — CID 18011336

IUPACtert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1c(C)cccc1C)N(CCO)C(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H41N3O5/c1-9-11-18(4)26-22(30)21(20-16(2)12-10-13-17(20)3)28(14-15-29)23(31)19(5)27-24(32)33-25(6,7)8/h10,12-13,18-19,21,29H,9,11,14-15H2,1-8H3,(H,26,30)(H,27,32)
InChIKeyNOJNGKGXPZFYAQ-UHFFFAOYSA-N
MW463.62 g/mol
LogP3.38
Rot. Bonds10

About tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18011336) has the molecular formula C25H41N3O5 and a molecular weight of 463.62 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
PubChem CID18011336
Molecular FormulaC25H41N3O5
Molecular Weight463.62 g/mol
Exact Mass463.30
IUPAC Nametert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1c(C)cccc1C)N(CCO)C(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H41N3O5/c1-9-11-18(4)26-22(30)21(20-16(2)12-10-13-17(20)3)28(14-15-29)23(31)19(5)27-24(32)33-25(6,7)8/h10,12-13,18-19,21,29H,9,11,14-15H2,1-8H3,(H,26,30)(H,27,32)
InChIKeyNOJNGKGXPZFYAQ-UHFFFAOYSA-N
XLogP3.38
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-2-oxoethyl]carbamate
CID 18017036
tert-butyl N-[1-[2-hydroxyethyl-[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18011141
tert-butyl N-[1-[[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18013615
tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18011561
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014183
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18014471
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011201
tert-butyl N-[1-[[2-(butylamino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011305
tert-butyl N-[1-[[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045535
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)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011095
tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]-pentylamino]propan-2-yl]carbamate
CID 18013376

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate (CID 18011336) is tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate is CCCC(C)NC(=O)C(c1c(C)cccc1C)N(CCO)C(=O)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is NOJNGKGXPZFYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O5/c1-9-11-18(4)26-22(30)21(20-16(2)12-10-13-17(20)3)28(14-15-29)23(31)19(5)27-24(32)33-25(6,7)8/h10,12-13,18-19,21,29H,9,11,14-15H2,1-8H3,(H,26,30)(H,27,32).
What are the key properties of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 463.62 g/mol, XLogP of 3.38, 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-(2,6-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18011336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).