tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate

C31H39N3O4 — CID 18011641

IUPACtert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cc(C)ccc1C
InChIInChI=1S/C31H39N3O4/c1-8-17-34(29(36)22(4)32-30(37)38-31(5,6)7)27(26-18-20(2)13-14-21(26)3)28(35)33-25-16-15-23-11-9-10-12-24(23)19-25/h9-16,18-19,22,27H,8,17H2,1-7H3,(H,32,37)(H,33,35)
InChIKeyZBRKTWPMUTWFPL-UHFFFAOYSA-N
MW517.67 g/mol
LogP6.29
Rot. Bonds8

About tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18011641) has the molecular formula C31H39N3O4 and a molecular weight of 517.67 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
PubChem CID18011641
Molecular FormulaC31H39N3O4
Molecular Weight517.67 g/mol
Exact Mass517.29
IUPAC Nametert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
SMILESCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cc(C)ccc1C
InChIInChI=1S/C31H39N3O4/c1-8-17-34(29(36)22(4)32-30(37)38-31(5,6)7)27(26-18-20(2)13-14-21(26)3)28(35)33-25-16-15-23-11-9-10-12-24(23)19-25/h9-16,18-19,22,27H,8,17H2,1-7H3,(H,32,37)(H,33,35)
InChIKeyZBRKTWPMUTWFPL-UHFFFAOYSA-N
XLogP6.29
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18011356
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034441
tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
CID 18011401
tert-butyl N-[2-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
CID 18017341
tert-butyl N-[1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18015001
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18049261
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-ethylamino]-1-oxopropan-2-yl]carbamate
CID 18009934
tert-butyl N-[4-methyl-1-[[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopentan-2-yl]carbamate
CID 18045616
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18014971
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040051
tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
CID 18014731
tert-butyl N-[5-amino-1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18065506

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate (CID 18011641) is tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate is CCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cc(C)ccc1C.
What is the InChIKey of tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is ZBRKTWPMUTWFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4/c1-8-17-34(29(36)22(4)32-30(37)38-31(5,6)7)27(26-18-20(2)13-14-21(26)3)28(35)33-25-16-15-23-11-9-10-12-24(23)19-25/h9-16,18-19,22,27H,8,17H2,1-7H3,(H,32,37)(H,33,35).
What are the key properties of tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 517.67 g/mol, XLogP of 6.29, 8 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-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18011641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).