tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate

C31H53N3O4 — CID 18025689

IUPACtert-butyl N-[1-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C(C)CCC(C)C)C(C(=O)NC(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C31H53N3O4/c1-13-22(5)25(32-29(37)38-31(10,11)12)28(36)34(23(6)17-14-20(2)3)26(27(35)33-30(7,8)9)24-18-15-21(4)16-19-24/h15-16,18-20,22-23,25-26H,13-14,17H2,1-12H3,(H,32,37)(H,33,35)
InChIKeyFCAIJERCKZRUFV-UHFFFAOYSA-N
MW531.78 g/mol
LogP6.54
Rot. Bonds11

About tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18025689) has the molecular formula C31H53N3O4 and a molecular weight of 531.78 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18025689
Molecular FormulaC31H53N3O4
Molecular Weight531.78 g/mol
Exact Mass531.40
IUPAC Nametert-butyl N-[1-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C(C)CCC(C)C)C(C(=O)NC(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C31H53N3O4/c1-13-22(5)25(32-29(37)38-31(10,11)12)28(36)34(23(6)17-14-20(2)3)26(27(35)33-30(7,8)9)24-18-15-21(4)16-19-24/h15-16,18-20,22-23,25-26H,13-14,17H2,1-12H3,(H,32,37)(H,33,35)
InChIKeyFCAIJERCKZRUFV-UHFFFAOYSA-N
XLogP6.54
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.78
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025719
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025779
tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041649
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021129
tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025718
tert-butyl N-[1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18042984
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025723
tert-butyl N-[3-methyl-1-[5-methylhexan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-1-oxopentan-2-yl]carbamate
CID 18025632
ethyl 3-[[2-[5-methylhexan-2-yl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-phenylacetyl]amino]propanoate
CID 18025641
tert-butyl N-[1-[[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18014295
tert-butyl N-[1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025797
tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024729

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18025689) is tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C(C)CCC(C)C)C(C(=O)NC(C)(C)C)c1ccc(C)cc1.
What is the InChIKey of tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is FCAIJERCKZRUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N3O4/c1-13-22(5)25(32-29(37)38-31(10,11)12)28(36)34(23(6)17-14-20(2)3)26(27(35)33-30(7,8)9)24-18-15-21(4)16-19-24/h15-16,18-20,22-23,25-26H,13-14,17H2,1-12H3,(H,32,37)(H,33,35).
What are the key properties of tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 531.78 g/mol, XLogP of 6.54, 11 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)-1-(4-methylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18025689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).