tert-butyl N-[5-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate

C28H46N4O5 — CID 18063116

IUPACtert-butyl N-[5-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1ccc(CC)cc1)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C28H46N4O5/c1-9-11-19(5)30-25(34)24(21-14-12-20(10-2)13-15-21)32(18(3)4)26(35)22(16-17-23(29)33)31-27(36)37-28(6,7)8/h12-15,18-19,22,24H,9-11,16-17H2,1-8H3,(H2,29,33)(H,30,34)(H,31,36)
InChIKeyABQIUPSJQXRENR-UHFFFAOYSA-N
MW518.70 g/mol
LogP3.99
Rot. Bonds13

About tert-butyl N-[5-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18063116) has the molecular formula C28H46N4O5 and a molecular weight of 518.70 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID18063116
Molecular FormulaC28H46N4O5
Molecular Weight518.70 g/mol
Exact Mass518.35
IUPAC Nametert-butyl N-[5-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCCCC(C)NC(=O)C(c1ccc(CC)cc1)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C28H46N4O5/c1-9-11-19(5)30-25(34)24(21-14-12-20(10-2)13-15-21)32(18(3)4)26(35)22(16-17-23(29)33)31-27(36)37-28(6,7)8/h12-15,18-19,22,24H,9-11,16-17H2,1-8H3,(H2,29,33)(H,30,34)(H,31,36)
InChIKeyABQIUPSJQXRENR-UHFFFAOYSA-N
XLogP3.99
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.70
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-amino-1-[[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051626
tert-butyl N-[5-amino-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 18065621
tert-butyl N-[5-amino-1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18063053
tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18051146
tert-butyl N-[1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-methylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032336
tert-butyl N-[5-amino-1-[cyclobutyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063251
tert-butyl N-[4-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18053426
tert-butyl N-[5-amino-1-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18062216
tert-butyl N-[5-amino-1-[[1-(4-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18061886
tert-butyl N-[5-amino-1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061631
tert-butyl N-[5-amino-1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062786
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(5-methylhexan-2-yl)amino]-2-(4-ethylphenyl)acetyl]amino]propanoate
CID 18065691

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18063116) is tert-butyl N-[5-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate is CCCC(C)NC(=O)C(c1ccc(CC)cc1)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[5-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is ABQIUPSJQXRENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N4O5/c1-9-11-19(5)30-25(34)24(21-14-12-20(10-2)13-15-21)32(18(3)4)26(35)22(16-17-23(29)33)31-27(36)37-28(6,7)8/h12-15,18-19,22,24H,9-11,16-17H2,1-8H3,(H2,29,33)(H,30,34)(H,31,36).
What are the key properties of tert-butyl N-[5-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 518.70 g/mol, XLogP of 3.99, 13 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-[[1-(4-ethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18063116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).