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

C25H41N3O4 — CID 18013135

IUPACtert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCCCNC(=O)C(c1cccc(C)c1)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)CC
InChIInChI=1S/C25H41N3O4/c1-9-11-15-26-22(29)21(20-14-12-13-17(3)16-20)28(18(4)10-2)23(30)19(5)27-24(31)32-25(6,7)8/h12-14,16,18-19,21H,9-11,15H2,1-8H3,(H,26,29)(H,27,31)
InChIKeySCEWKYXLWLDMCX-UHFFFAOYSA-N
MW447.62 g/mol
LogP4.49
Rot. Bonds10

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

tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18013135) has the molecular formula C25H41N3O4 and a molecular weight of 447.62 g/mol. Its IUPAC name is tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID18013135
Molecular FormulaC25H41N3O4
Molecular Weight447.62 g/mol
Exact Mass447.31
IUPAC Nametert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCCCNC(=O)C(c1cccc(C)c1)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)CC
InChIInChI=1S/C25H41N3O4/c1-9-11-15-26-22(29)21(20-14-12-13-17(3)16-20)28(18(4)10-2)23(30)19(5)27-24(31)32-25(6,7)8/h12-14,16,18-19,21H,9-11,15H2,1-8H3,(H,26,29)(H,27,31)
InChIKeySCEWKYXLWLDMCX-UHFFFAOYSA-N
XLogP4.49
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216227
tert-butyl N-[1-[butan-2-yl-[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18013227
tert-butyl N-[1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045910
tert-butyl N-[1-[butan-2-yl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18216229
tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18041755
tert-butyl N-[1-[[1-(3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 18011711
tert-butyl N-[1-[2-hydroxyethyl-[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18011142
methyl 2-[[2-[butan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]acetate
CID 18013177
methyl 2-[[2-(3-methylphenyl)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-propan-2-ylamino]acetyl]amino]acetate
CID 18011722
methyl 2-[[2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-methylphenyl)acetyl]amino]acetate
CID 18014287
tert-butyl N-[1-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18025960
tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024730

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18013135) is tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is CCCCNC(=O)C(c1cccc(C)c1)N(C(=O)C(C)NC(=O)OC(C)(C)C)C(C)CC.
What is the InChIKey of tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is SCEWKYXLWLDMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O4/c1-9-11-15-26-22(29)21(20-14-12-13-17(3)16-20)28(18(4)10-2)23(30)19(5)27-24(31)32-25(6,7)8/h12-14,16,18-19,21H,9-11,15H2,1-8H3,(H,26,29)(H,27,31).
What are the key properties of tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 447.62 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[butan-2-yl-[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18013135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).