tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate

C32H54N4O5 — CID 18066249

IUPACtert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCCCCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1ccc(CC)cc1
InChIInChI=1S/C32H54N4O5/c1-9-11-12-13-14-15-22-36(29(39)25(20-21-26(33)37)34-30(40)41-32(6,7)8)27(28(38)35-31(3,4)5)24-18-16-23(10-2)17-19-24/h16-19,25,27H,9-15,20-22H2,1-8H3,(H2,33,37)(H,34,40)(H,35,38)
InChIKeyBJFSEOIFXKBRRF-UHFFFAOYSA-N
MW574.81 g/mol
LogP5.55
Rot. Bonds16

About tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18066249) has the molecular formula C32H54N4O5 and a molecular weight of 574.81 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID18066249
Molecular FormulaC32H54N4O5
Molecular Weight574.81 g/mol
Exact Mass574.41
IUPAC Nametert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCCCCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1ccc(CC)cc1
InChIInChI=1S/C32H54N4O5/c1-9-11-12-13-14-15-22-36(29(39)25(20-21-26(33)37)34-30(40)41-32(6,7)8)27(28(38)35-31(3,4)5)24-18-16-23(10-2)17-19-24/h16-19,25,27H,9-15,20-22H2,1-8H3,(H2,33,37)(H,34,40)(H,35,38)
InChIKeyBJFSEOIFXKBRRF-UHFFFAOYSA-N
XLogP5.55
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.81
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064734
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18065814
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18065514
tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066258
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064944
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064719
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2-hydroxyphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066114
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2-methylphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18065844
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-hexylamino]-1-oxopropan-2-yl]carbamate
CID 18014094
tert-butyl N-[5-amino-1-[heptyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18065903
tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18065905
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066354

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18066249) is tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate is CCCCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1ccc(CC)cc1.
What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is BJFSEOIFXKBRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54N4O5/c1-9-11-12-13-14-15-22-36(29(39)25(20-21-26(33)37)34-30(40)41-32(6,7)8)27(28(38)35-31(3,4)5)24-18-16-23(10-2)17-19-24/h16-19,25,27H,9-15,20-22H2,1-8H3,(H2,33,37)(H,34,40)(H,35,38).
What are the key properties of tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 574.81 g/mol, XLogP of 5.55, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18066249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).