tert-butyl N-[4-amino-1-[tert-butyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate

C26H40N4O5 — CID 18052553

IUPACtert-butyl N-[4-amino-1-[tert-butyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESC=Cc1cccc(C(C(=O)NC(C)C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C)c1
InChIInChI=1S/C26H40N4O5/c1-10-17-12-11-13-18(14-17)21(22(32)28-16(2)3)30(25(4,5)6)23(33)19(15-20(27)31)29-24(34)35-26(7,8)9/h10-14,16,19,21H,1,15H2,2-9H3,(H2,27,31)(H,28,32)(H,29,34)
InChIKeyWYTJYTCDKZLABB-UHFFFAOYSA-N
MW488.63 g/mol
LogP3.29
Rot. Bonds9

About tert-butyl N-[4-amino-1-[tert-butyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[tert-butyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18052553) has the molecular formula C26H40N4O5 and a molecular weight of 488.63 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[tert-butyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-1-[tert-butyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID18052553
Molecular FormulaC26H40N4O5
Molecular Weight488.63 g/mol
Exact Mass488.30
IUPAC Nametert-butyl N-[4-amino-1-[tert-butyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESC=Cc1cccc(C(C(=O)NC(C)C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C)c1
InChIInChI=1S/C26H40N4O5/c1-10-17-12-11-13-18(14-17)21(22(32)28-16(2)3)30(25(4,5)6)23(33)19(15-20(27)31)29-24(34)35-26(7,8)9/h10-14,16,19,21H,1,15H2,2-9H3,(H2,27,31)(H,28,32)(H,29,34)
InChIKeyWYTJYTCDKZLABB-UHFFFAOYSA-N
XLogP3.29
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[tert-butyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 18210045
tert-butyl N-[1-[tert-butyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18024053
tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1,4-dioxobutan-2-yl]carbamate
CID 18053694
tert-butyl N-[4-amino-1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18054548
tert-butyl 2-[[2-[tert-butyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18215757
tert-butyl N-[4-amino-1-[tert-butyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 18052508
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 18013793
tert-butyl N-[1-[tert-butyl-[2-(cyclohexylamino)-1-(3-ethenylphenyl)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18046858
tert-butyl N-[4-amino-1-[[2-(tert-butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-prop-2-enylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050559
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(5-methylhexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18048563
tert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-tert-butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215751
tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-ethynylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055688

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[tert-butyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-1-[tert-butyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18052553) is tert-butyl N-[4-amino-1-[tert-butyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-1-[tert-butyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-1-[tert-butyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate is C=Cc1cccc(C(C(=O)NC(C)C)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[4-amino-1-[tert-butyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is WYTJYTCDKZLABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O5/c1-10-17-12-11-13-18(14-17)21(22(32)28-16(2)3)30(25(4,5)6)23(33)19(15-20(27)31)29-24(34)35-26(7,8)9/h10-14,16,19,21H,1,15H2,2-9H3,(H2,27,31)(H,28,32)(H,29,34).
What are the key properties of tert-butyl N-[4-amino-1-[tert-butyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[4-amino-1-[tert-butyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 488.63 g/mol, XLogP of 3.29, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-1-[tert-butyl-[1-(3-ethenylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18052553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).