tert-butyl N-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate

C25H40N4O5 — CID 18062723

IUPACtert-butyl N-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1cccc(C)c1
InChIInChI=1S/C25H40N4O5/c1-8-14-29(21(22(31)27-16(2)3)18-11-9-10-17(4)15-18)23(32)19(12-13-20(26)30)28-24(33)34-25(5,6)7/h9-11,15-16,19,21H,8,12-14H2,1-7H3,(H2,26,30)(H,27,31)(H,28,33)
InChIKeyJBGYOPVYSLUOMZ-UHFFFAOYSA-N
MW476.62 g/mol
LogP2.96
Rot. Bonds11

About tert-butyl N-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18062723) has the molecular formula C25H40N4O5 and a molecular weight of 476.62 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID18062723
Molecular FormulaC25H40N4O5
Molecular Weight476.62 g/mol
Exact Mass476.30
IUPAC Nametert-butyl N-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1cccc(C)c1
InChIInChI=1S/C25H40N4O5/c1-8-14-29(21(22(31)27-16(2)3)18-11-9-10-17(4)15-18)23(32)19(12-13-20(26)30)28-24(33)34-25(5,6)7/h9-11,15-16,19,21H,8,12-14H2,1-7H3,(H2,26,30)(H,27,31)(H,28,33)
InChIKeyJBGYOPVYSLUOMZ-UHFFFAOYSA-N
XLogP2.96
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[5-amino-1-[butyl-[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064148
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
tert-butyl N-[5-amino-1-[[1-(3-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062753
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-[[1-(3-methylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064722
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-[[2-(butylamino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066145
tert-butyl N-[4-amino-1-[[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18051443
tert-butyl N-[5-amino-1-[[1-(3,4-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064898
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-octylamino]-2-(3-methylphenyl)acetyl]amino]acetate
CID 18066157
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butylamino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18064161
tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(3-methylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066153

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18062723) is tert-butyl N-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate is CCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)C)c1cccc(C)c1.
What is the InChIKey of tert-butyl N-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is JBGYOPVYSLUOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O5/c1-8-14-29(21(22(31)27-16(2)3)18-11-9-10-17(4)15-18)23(32)19(12-13-20(26)30)28-24(33)34-25(5,6)7/h9-11,15-16,19,21H,8,12-14H2,1-7H3,(H2,26,30)(H,27,31)(H,28,33).
What are the key properties of tert-butyl N-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-[[1-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 476.62 g/mol, XLogP of 2.96, 11 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-(3-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18062723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).