tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate

C26H35N5O5 — CID 18061644

IUPACtert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate
SMILESC#Cc1ccc(C(C(=O)NC(C)(C)C)N(CC#N)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H35N5O5/c1-8-17-9-11-18(12-10-17)21(22(33)30-25(2,3)4)31(16-15-27)23(34)19(13-14-20(28)32)29-24(35)36-26(5,6)7/h1,9-12,19,21H,13-14,16H2,2-7H3,(H2,28,32)(H,29,35)(H,30,33)
InChIKeyAJSVLUBOGYSGTA-UHFFFAOYSA-N
MW497.60 g/mol
LogP2.13
Rot. Bonds9

About tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18061644) has the molecular formula C26H35N5O5 and a molecular weight of 497.60 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID18061644
Molecular FormulaC26H35N5O5
Molecular Weight497.60 g/mol
Exact Mass497.26
IUPAC Nametert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate
SMILESC#Cc1ccc(C(C(=O)NC(C)(C)C)N(CC#N)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H35N5O5/c1-8-17-9-11-18(12-10-17)21(22(33)30-25(2,3)4)31(16-15-27)23(34)19(13-14-20(28)32)29-24(35)36-26(5,6)7/h1,9-12,19,21H,13-14,16H2,2-7H3,(H2,28,32)(H,29,35)(H,30,33)
InChIKeyAJSVLUBOGYSGTA-UHFFFAOYSA-N
XLogP2.13
TPSA154.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 18062499
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1-oxopropan-2-yl]carbamate
CID 18010344
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021744
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(cyanomethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]propanoate
CID 18050256
tert-butyl N-[5-amino-1-[[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062786
tert-butyl N-[5-amino-1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061631
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(cyanomethyl)amino]-2-phenylacetyl]amino]acetate
CID 18061552
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-(2-hydroxyethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]acetate
CID 18062512
tert-butyl N-[1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethylamino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18032574
tert-butyl N-[5-amino-1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061703
tert-butyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-(cyanomethyl)amino]-2-(4-ethynylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18050255
tert-butyl N-[5-amino-1-[[2-(2,6-dimethylanilino)-1-(4-ethynylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18061083

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate (CID 18061644) is tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate is C#Cc1ccc(C(C(=O)NC(C)(C)C)N(CC#N)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is AJSVLUBOGYSGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O5/c1-8-17-9-11-18(12-10-17)21(22(33)30-25(2,3)4)31(16-15-27)23(34)19(13-14-20(28)32)29-24(35)36-26(5,6)7/h1,9-12,19,21H,13-14,16H2,2-7H3,(H2,28,32)(H,29,35)(H,30,33).
What are the key properties of tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 497.60 g/mol, XLogP of 2.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-1-[[2-(tert-butylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18061644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).