tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate

C26H38N4O5 — CID 18061509

IUPACtert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESC#CN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cc(C)ccc1C
InChIInChI=1S/C26H38N4O5/c1-10-30(23(33)19(13-14-20(27)31)28-24(34)35-26(7,8)9)21(22(32)29-25(4,5)6)18-15-16(2)11-12-17(18)3/h1,11-12,15,19,21H,13-14H2,2-9H3,(H2,27,31)(H,28,34)(H,29,32)
InChIKeyKCKFVNAFJFHEIQ-UHFFFAOYSA-N
MW486.61 g/mol
LogP2.84
Rot. Bonds8

About tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18061509) has the molecular formula C26H38N4O5 and a molecular weight of 486.61 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID18061509
Molecular FormulaC26H38N4O5
Molecular Weight486.61 g/mol
Exact Mass486.28
IUPAC Nametert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESC#CN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cc(C)ccc1C
InChIInChI=1S/C26H38N4O5/c1-10-30(23(33)19(13-14-20(27)31)28-24(34)35-26(7,8)9)21(22(32)29-25(4,5)6)18-15-16(2)11-12-17(18)3/h1,11-12,15,19,21H,13-14H2,2-9H3,(H2,27,31)(H,28,34)(H,29,32)
InChIKeyKCKFVNAFJFHEIQ-UHFFFAOYSA-N
XLogP2.84
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethynylamino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate
CID 18061522
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062934
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18066354
tert-butyl N-[5-amino-1-[ethynyl-[1-(2-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061283
tert-butyl N-[5-amino-1-[ethynyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061313
methyl 2-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetate
CID 18033022
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18061424
tert-butyl 2-[[2-(2,5-dimethylphenyl)-2-[ethynyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 18213312
tert-butyl N-[5-amino-1-[tert-butyl-[2-(tert-butylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18064044
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055719
tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18061225
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18061304

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18061509) is tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate is C#CN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NC(C)(C)C)c1cc(C)ccc1C.
What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is KCKFVNAFJFHEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O5/c1-10-30(23(33)19(13-14-20(27)31)28-24(34)35-26(7,8)9)21(22(32)29-25(4,5)6)18-15-16(2)11-12-17(18)3/h1,11-12,15,19,21H,13-14H2,2-9H3,(H2,27,31)(H,28,34)(H,29,32).
What are the key properties of tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 486.61 g/mol, XLogP of 2.84, 8 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-[[2-(tert-butylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18061509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).