tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-cyclobutylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C27H43N3O4 — CID 18046149

IUPACtert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-cyclobutylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(C1CCC1)C(C(=O)NC(C)(C)C)c1ccccc1
InChIInChI=1S/C27H43N3O4/c1-18(2)17-21(28-25(33)34-27(6,7)8)24(32)30(20-15-12-16-20)22(19-13-10-9-11-14-19)23(31)29-26(3,4)5/h9-11,13-14,18,20-22H,12,15-17H2,1-8H3,(H,28,33)(H,29,31)
InChIKeyPDIJQAMVHAIDPB-UHFFFAOYSA-N
MW473.66 g/mol
LogP4.96
Rot. Bonds8

About tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-cyclobutylamino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-cyclobutylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18046149) has the molecular formula C27H43N3O4 and a molecular weight of 473.66 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-cyclobutylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-cyclobutylamino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18046149
Molecular FormulaC27H43N3O4
Molecular Weight473.66 g/mol
Exact Mass473.33
IUPAC Nametert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-cyclobutylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(C1CCC1)C(C(=O)NC(C)(C)C)c1ccccc1
InChIInChI=1S/C27H43N3O4/c1-18(2)17-21(28-25(33)34-27(6,7)8)24(32)30(20-15-12-16-20)22(19-13-10-9-11-14-19)23(31)29-26(3,4)5/h9-11,13-14,18,20-22H,12,15-17H2,1-8H3,(H,28,33)(H,29,31)
InChIKeyPDIJQAMVHAIDPB-UHFFFAOYSA-N
XLogP4.96
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-cyclopropylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045009
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-cyclobutylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18063249
tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-cyclobutylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18040449
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-cyclopropylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045014
tert-butyl N-[1-[cyclobutyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046156
tert-butyl N-[1-[cyclobutyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046193
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-cyclopropylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062109
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-cyclobutylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18034839
tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045294
tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046313
tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046213
tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-(cyanomethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18044439

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-cyclobutylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-cyclobutylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18046149) is tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-cyclobutylamino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-cyclobutylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-cyclobutylamino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(C1CCC1)C(C(=O)NC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-cyclobutylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is PDIJQAMVHAIDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O4/c1-18(2)17-21(28-25(33)34-27(6,7)8)24(32)30(20-15-12-16-20)22(19-13-10-9-11-14-19)23(31)29-26(3,4)5/h9-11,13-14,18,20-22H,12,15-17H2,1-8H3,(H,28,33)(H,29,31).
What are the key properties of tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-cyclobutylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-cyclobutylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 473.66 g/mol, XLogP of 4.96, 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-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-cyclobutylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18046149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).