tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C25H41N3O5 — CID 18034659

IUPACtert-butyl N-[1-[[2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)C)c(C)c1
InChIInChI=1S/C25H41N3O5/c1-15(2)28(22(31)19(14-29)26-23(32)33-25(8,9)10)20(21(30)27-24(5,6)7)18-12-11-16(3)13-17(18)4/h11-13,15,19-20,29H,14H2,1-10H3,(H,26,32)(H,27,30)
InChIKeyMRLCGQLTZVTUCR-UHFFFAOYSA-N
MW463.62 g/mol
LogP3.38
Rot. Bonds7

About tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18034659) has the molecular formula C25H41N3O5 and a molecular weight of 463.62 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID18034659
Molecular FormulaC25H41N3O5
Molecular Weight463.62 g/mol
Exact Mass463.30
IUPAC Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)C)c(C)c1
InChIInChI=1S/C25H41N3O5/c1-15(2)28(22(31)19(14-29)26-23(32)33-25(8,9)10)20(21(30)27-24(5,6)7)18-12-11-16(3)13-17(18)4/h11-13,15,19-20,29H,14H2,1-10H3,(H,26,32)(H,27,30)
InChIKeyMRLCGQLTZVTUCR-UHFFFAOYSA-N
XLogP3.38
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
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-[1-[[2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036654
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034667
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033234
methyl 2-[[2-(2,5-dimethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]acetyl]amino]acetate
CID 18034732
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18057294
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034723
tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035934
ethyl 3-[[2-[butan-2-yl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(2,4-dimethylphenyl)acetyl]amino]propanoate
CID 18036096
tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18063165
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18011574
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18011829
tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18034515

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18034659) is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is Cc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)C)c(C)c1.
What is the InChIKey of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is MRLCGQLTZVTUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O5/c1-15(2)28(22(31)19(14-29)26-23(32)33-25(8,9)10)20(21(30)27-24(5,6)7)18-12-11-16(3)13-17(18)4/h11-13,15,19-20,29H,14H2,1-10H3,(H,26,32)(H,27,30).
What are the key properties of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 463.62 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18034659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).