tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate

C26H41N3O4 — CID 18018641

IUPACtert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
SMILESC=Cc1cccc(C(C(=O)NC(C)CCC)N(CCCC)C(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H41N3O4/c1-8-11-16-29(22(30)18-27-25(32)33-26(5,6)7)23(24(31)28-19(4)13-9-2)21-15-12-14-20(10-3)17-21/h10,12,14-15,17,19,23H,3,8-9,11,13,16,18H2,1-2,4-7H3,(H,27,32)(H,28,31)
InChIKeyWCUBQKOPVRKILO-UHFFFAOYSA-N
MW459.63 g/mol
LogP4.83
Rot. Bonds12

About tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate (PubChem CID 18018641) has the molecular formula C26H41N3O4 and a molecular weight of 459.63 g/mol. Its IUPAC name is tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
PubChem CID18018641
Molecular FormulaC26H41N3O4
Molecular Weight459.63 g/mol
Exact Mass459.31
IUPAC Nametert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate
SMILESC=Cc1cccc(C(C(=O)NC(C)CCC)N(CCCC)C(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C26H41N3O4/c1-8-11-16-29(22(30)18-27-25(32)33-26(5,6)7)23(24(31)28-19(4)13-9-2)21-15-12-14-20(10-3)17-21/h10,12,14-15,17,19,23H,3,8-9,11,13,16,18H2,1-2,4-7H3,(H,27,32)(H,28,31)
InChIKeyWCUBQKOPVRKILO-UHFFFAOYSA-N
XLogP4.83
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.63
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019212
tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-propan-2-ylamino]-2-oxoethyl]carbamate
CID 18017501
methyl 2-[[2-(3-ethenylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-octylamino]acetyl]amino]acetate
CID 18020647
tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18047141
tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018645
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-heptylamino]-1-oxopropan-2-yl]carbamate
CID 18014651
tert-butyl N-[2-[butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 18018643
tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18058541
tert-butyl N-[2-[[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019219
tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210333
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(pentylamino)ethyl]-octylamino]-1-oxopropan-2-yl]carbamate
CID 18014937
tert-butyl N-[2-[[1-(3,5-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]-pentylamino]-2-oxoethyl]carbamate
CID 18019241

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate (CID 18018641) is tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate is C=Cc1cccc(C(C(=O)NC(C)CCC)N(CCCC)C(=O)CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate?
The InChIKey is WCUBQKOPVRKILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O4/c1-8-11-16-29(22(30)18-27-25(32)33-26(5,6)7)23(24(31)28-19(4)13-9-2)21-15-12-14-20(10-3)17-21/h10,12,14-15,17,19,23H,3,8-9,11,13,16,18H2,1-2,4-7H3,(H,27,32)(H,28,31).
What are the key properties of tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 459.63 g/mol, XLogP of 4.83, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[butyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18018641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).