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

C29H38N4O5 — CID 18061109

IUPACtert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESC=Cc1cccc(C(C(=O)NCc2ccccc2)N(CC)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H38N4O5/c1-6-20-14-11-15-22(18-20)25(26(35)31-19-21-12-9-8-10-13-21)33(7-2)27(36)23(16-17-24(30)34)32-28(37)38-29(3,4)5/h6,8-15,18,23,25H,1,7,16-17,19H2,2-5H3,(H2,30,34)(H,31,35)(H,32,37)
InChIKeyHGASJXOMZOXKOD-UHFFFAOYSA-N
MW522.65 g/mol
LogP3.69
Rot. Bonds12

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

tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18061109) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID18061109
Molecular FormulaC29H38N4O5
Molecular Weight522.65 g/mol
Exact Mass522.28
IUPAC Nametert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESC=Cc1cccc(C(C(=O)NCc2ccccc2)N(CC)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H38N4O5/c1-6-20-14-11-15-22(18-20)25(26(35)31-19-21-12-9-8-10-13-21)33(7-2)27(36)23(16-17-24(30)34)32-28(37)38-29(3,4)5/h6,8-15,18,23,25H,1,7,16-17,19H2,2-5H3,(H2,30,34)(H,31,35)(H,32,37)
InChIKeyHGASJXOMZOXKOD-UHFFFAOYSA-N
XLogP3.69
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-[4-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18054839
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 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(3-ethenylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18049715
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049619
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-hydroxyphenyl)-2-oxoethyl]-butylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064184
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18061004
tert-butyl N-[5-amino-1-[[2-(butylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(cyanomethyl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061675
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-butan-2-ylamino]-2-(3-ethenylphenyl)acetyl]amino]acetate
CID 18064537
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-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-methylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18055124
tert-butyl N-[1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18217461

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18061109) is tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate is C=Cc1cccc(C(C(=O)NCc2ccccc2)N(CC)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-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is HGASJXOMZOXKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O5/c1-6-20-14-11-15-22(18-20)25(26(35)31-19-21-12-9-8-10-13-21)33(7-2)27(36)23(16-17-24(30)34)32-28(37)38-29(3,4)5/h6,8-15,18,23,25H,1,7,16-17,19H2,2-5H3,(H2,30,34)(H,31,35)(H,32,37).
What are the key properties of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 522.65 g/mol, XLogP of 3.69, 12 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-(benzylamino)-1-(3-ethenylphenyl)-2-oxoethyl]-ethylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18061109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).