tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate

C32H47N3O4 — CID 18014490

IUPACtert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(C)c(C(C(=O)Nc2ccccc2C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)CCC(C)C)c1
InChIInChI=1S/C32H47N3O4/c1-20(2)15-18-24(6)35(30(37)25(7)33-31(38)39-32(8,9)10)28(26-19-21(3)16-17-22(26)4)29(36)34-27-14-12-11-13-23(27)5/h11-14,16-17,19-20,24-25,28H,15,18H2,1-10H3,(H,33,38)(H,34,36)
InChIKeyXAWUUZSCIYJNRC-UHFFFAOYSA-N
MW537.75 g/mol
LogP6.86
Rot. Bonds10

About tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18014490) has the molecular formula C32H47N3O4 and a molecular weight of 537.75 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
PubChem CID18014490
Molecular FormulaC32H47N3O4
Molecular Weight537.75 g/mol
Exact Mass537.36
IUPAC Nametert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(C)c(C(C(=O)Nc2ccccc2C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)CCC(C)C)c1
InChIInChI=1S/C32H47N3O4/c1-20(2)15-18-24(6)35(30(37)25(7)33-31(38)39-32(8,9)10)28(26-19-21(3)16-17-22(26)4)29(36)34-27-14-12-11-13-23(27)5/h11-14,16-17,19-20,24-25,28H,15,18H2,1-10H3,(H,33,38)(H,34,36)
InChIKeyXAWUUZSCIYJNRC-UHFFFAOYSA-N
XLogP6.86
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.75
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18014295
tert-butyl N-[1-[[1-(2-hydroxy-3-methylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18014415
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18211882
tert-butyl N-[1-[butan-2-yl-[2-(2-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18013125
tert-butyl N-[1-[butan-2-yl-[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058950
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18014340
tert-butyl N-[3-hydroxy-1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18037095
ethyl 3-[[2-(2,5-dimethylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]propanoate
CID 18014496
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-ethynylamino]-1-oxopropan-2-yl]carbamate
CID 18010215
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037293
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-propylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045840
tert-butyl N-[3-hydroxy-1-[[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18037050

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate (CID 18014490) is tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate is Cc1ccc(C)c(C(C(=O)Nc2ccccc2C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)CCC(C)C)c1.
What is the InChIKey of tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is XAWUUZSCIYJNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O4/c1-20(2)15-18-24(6)35(30(37)25(7)33-31(38)39-32(8,9)10)28(26-19-21(3)16-17-22(26)4)29(36)34-27-14-12-11-13-23(27)5/h11-14,16-17,19-20,24-25,28H,15,18H2,1-10H3,(H,33,38)(H,34,36).
What are the key properties of tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 537.75 g/mol, XLogP of 6.86, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18014490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).