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

C26H37N5O5 — CID 18061675

IUPACtert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate
SMILESC=Cc1cccc(C(C(=O)NCCCC)N(CC#N)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H37N5O5/c1-6-8-15-29-23(33)22(19-11-9-10-18(7-2)17-19)31(16-14-27)24(34)20(12-13-21(28)32)30-25(35)36-26(3,4)5/h7,9-11,17,20,22H,2,6,8,12-13,15-16H2,1,3-5H3,(H2,28,32)(H,29,33)(H,30,35)
InChIKeyBJMSLHKWXJUCMO-UHFFFAOYSA-N
MW499.61 g/mol
LogP2.80
Rot. Bonds13

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

tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18061675) has the molecular formula C26H37N5O5 and a molecular weight of 499.61 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID18061675
Molecular FormulaC26H37N5O5
Molecular Weight499.61 g/mol
Exact Mass499.28
IUPAC Nametert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate
SMILESC=Cc1cccc(C(C(=O)NCCCC)N(CC#N)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H37N5O5/c1-6-8-15-29-23(33)22(19-11-9-10-18(7-2)17-19)31(16-14-27)24(34)20(12-13-21(28)32)30-25(35)36-26(3,4)5/h7,9-11,17,20,22H,2,6,8,12-13,15-16H2,1,3-5H3,(H2,28,32)(H,29,33)(H,30,35)
InChIKeyBJMSLHKWXJUCMO-UHFFFAOYSA-N
XLogP2.80
TPSA154.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-amino-1-[cyanomethyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061676
tert-butyl N-[5-amino-1-[cyanomethyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061684
tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclopropylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062245
tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061782
ethyl 3-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-prop-2-enylamino]-2-(3-ethenylphenyl)acetyl]amino]propanoate
CID 18061971
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-hexylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18065384
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18061109
tert-butyl N-[1-[cyanomethyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18010376
tert-butyl N-[1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055405
methyl 2-[[2-[cyanomethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]acetate
CID 18055987
ethyl 3-[[2-[cyanomethyl-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]propanoate
CID 18067386
tert-butyl N-[1-[[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 18033174

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate (CID 18061675) is tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate is C=Cc1cccc(C(C(=O)NCCCC)N(CC#N)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is BJMSLHKWXJUCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O5/c1-6-8-15-29-23(33)22(19-11-9-10-18(7-2)17-19)31(16-14-27)24(34)20(12-13-21(28)32)30-25(35)36-26(3,4)5/h7,9-11,17,20,22H,2,6,8,12-13,15-16H2,1,3-5H3,(H2,28,32)(H,29,33)(H,30,35).
What are the key properties of tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 499.61 g/mol, XLogP of 2.80, 13 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-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18061675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).