tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C30H43N3O5 — CID 18035868

IUPACtert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1cc(C)ccc1C
InChIInChI=1S/C30H43N3O5/c1-9-10-16-33(28(36)24(18-34)31-29(37)38-30(6,7)8)26(23-17-19(2)14-15-20(23)3)27(35)32-25-21(4)12-11-13-22(25)5/h11-15,17,24,26,34H,9-10,16,18H2,1-8H3,(H,31,37)(H,32,35)
InChIKeyGUZUWDDCKZIPSQ-UHFFFAOYSA-N
MW525.69 g/mol
LogP5.11
Rot. Bonds10

About tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18035868) has the molecular formula C30H43N3O5 and a molecular weight of 525.69 g/mol. Its IUPAC name is tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
PubChem CID18035868
Molecular FormulaC30H43N3O5
Molecular Weight525.69 g/mol
Exact Mass525.32
IUPAC Nametert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
SMILESCCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1cc(C)ccc1C
InChIInChI=1S/C30H43N3O5/c1-9-10-16-33(28(36)24(18-34)31-29(37)38-30(6,7)8)26(23-17-19(2)14-15-20(23)3)27(35)32-25-21(4)12-11-13-22(25)5/h11-15,17,24,26,34H,9-10,16,18H2,1-8H3,(H,31,37)(H,32,35)
InChIKeyGUZUWDDCKZIPSQ-UHFFFAOYSA-N
XLogP5.11
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034443
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037518
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-octylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037860
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
CID 18013638
tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035853
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
CID 18014778
tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-heptylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18037533
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18036429
tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2,4-dimethylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047208
tert-butyl N-[4-amino-1-[[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18051258
tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2-ethynylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035733
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18035868) is tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1C)c1cc(C)ccc1C.
What is the InChIKey of tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
The InChIKey is GUZUWDDCKZIPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O5/c1-9-10-16-33(28(36)24(18-34)31-29(37)38-30(6,7)8)26(23-17-19(2)14-15-20(23)3)27(35)32-25-21(4)12-11-13-22(25)5/h11-15,17,24,26,34H,9-10,16,18H2,1-8H3,(H,31,37)(H,32,35).
What are the key properties of tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[butyl-[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 525.69 g/mol, XLogP of 5.11, 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-[butyl-[2-(2,6-dimethylanilino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18035868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).