tert-butyl N-[5-amino-1-[butan-2-yl-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate

C27H44N4O5 — CID 18064434

IUPACtert-butyl N-[5-amino-1-[butan-2-yl-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
SMILESCCC(C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cccc(C)c1
InChIInChI=1S/C27H44N4O5/c1-10-18(3)31(22(23(33)30-26(4,5)6)19-13-11-12-17(2)16-19)24(34)20(14-15-21(28)32)29-25(35)36-27(7,8)9/h11-13,16,18,20,22H,10,14-15H2,1-9H3,(H2,28,32)(H,29,35)(H,30,33)
InChIKeyAYTFCLLFLHUMII-UHFFFAOYSA-N
MW504.67 g/mol
LogP3.74
Rot. Bonds10

About tert-butyl N-[5-amino-1-[butan-2-yl-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[butan-2-yl-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18064434) has the molecular formula C27H44N4O5 and a molecular weight of 504.67 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[butan-2-yl-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-[butan-2-yl-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID18064434
Molecular FormulaC27H44N4O5
Molecular Weight504.67 g/mol
Exact Mass504.33
IUPAC Nametert-butyl N-[5-amino-1-[butan-2-yl-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
SMILESCCC(C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cccc(C)c1
InChIInChI=1S/C27H44N4O5/c1-10-18(3)31(22(23(33)30-26(4,5)6)19-13-11-12-17(2)16-19)24(34)20(14-15-21(28)32)29-25(35)36-27(7,8)9/h11-13,16,18,20,22H,10,14-15H2,1-9H3,(H2,28,32)(H,29,35)(H,30,33)
InChIKeyAYTFCLLFLHUMII-UHFFFAOYSA-N
XLogP3.74
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.67
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[butan-2-yl-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18035934
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062724
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 18063579
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-[butan-2-yl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064553
tert-butyl N-[5-amino-1-[butan-2-yl-[1-(3-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064470
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(3-ethenylphenyl)acetyl]amino]propanoate
CID 18064536
tert-butyl N-[5-amino-1-[ethyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061013
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(3-ethenylphenyl)acetyl]amino]acetate
CID 18064537
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-butan-2-ylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18053046
tert-butyl N-[5-amino-1-[butan-2-yl-[2-(2-methylanilino)-1-(4-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064455
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18011709

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[butan-2-yl-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-[butan-2-yl-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18064434) is tert-butyl N-[5-amino-1-[butan-2-yl-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-[butan-2-yl-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-[butan-2-yl-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is CCC(C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cccc(C)c1.
What is the InChIKey of tert-butyl N-[5-amino-1-[butan-2-yl-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is AYTFCLLFLHUMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O5/c1-10-18(3)31(22(23(33)30-26(4,5)6)19-13-11-12-17(2)16-19)24(34)20(14-15-21(28)32)29-25(35)36-27(7,8)9/h11-13,16,18,20,22H,10,14-15H2,1-9H3,(H2,28,32)(H,29,35)(H,30,33).
What are the key properties of tert-butyl N-[5-amino-1-[butan-2-yl-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-[butan-2-yl-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 504.67 g/mol, XLogP of 3.74, 10 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-[butan-2-yl-[2-(tert-butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18064434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).