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

C29H36N4O5 — CID 18061424

IUPACtert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESC#CN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cc(C)cc(C)c1
InChIInChI=1S/C29H36N4O5/c1-7-33(27(36)23(13-14-24(30)34)32-28(37)38-29(4,5)6)25(22-16-19(2)15-20(3)17-22)26(35)31-18-21-11-9-8-10-12-21/h1,8-12,15-17,23,25H,13-14,18H2,2-6H3,(H2,30,34)(H,31,35)(H,32,37)
InChIKeyMITFKQMQYGWWKS-UHFFFAOYSA-N
MW520.63 g/mol
LogP3.24
Rot. Bonds10

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

tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18061424) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID18061424
Molecular FormulaC29H36N4O5
Molecular Weight520.63 g/mol
Exact Mass520.27
IUPAC Nametert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate
SMILESC#CN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cc(C)cc(C)c1
InChIInChI=1S/C29H36N4O5/c1-7-33(27(36)23(13-14-24(30)34)32-28(37)38-29(4,5)6)25(22-16-19(2)15-20(3)17-22)26(35)31-18-21-11-9-8-10-12-21/h1,8-12,15-17,23,25H,13-14,18H2,2-6H3,(H2,30,34)(H,31,35)(H,32,37)
InChIKeyMITFKQMQYGWWKS-UHFFFAOYSA-N
XLogP3.24
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3-methylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18061304
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18050024
tert-butyl N-[1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 18021524
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18064844
tert-butyl N-[4-amino-1-[[2-(benzylamino)-1-(2-methylphenyl)-2-oxoethyl]-ethynylamino]-1,4-dioxobutan-2-yl]carbamate
CID 18049889
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-ethynylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18213051
tert-butyl N-[2-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-2-oxoethyl]carbamate
CID 18015824
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2,4-dimethylphenyl)-2-oxoethyl]-methylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18060884
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-1,5-dioxopentan-2-yl]carbamate
CID 18065789
methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethynylamino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate
CID 18061522
tert-butyl N-[5-amino-1-[ethynyl-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 18061313
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
CID 18062789

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18061424) is tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate is C#CN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCc1ccccc1)c1cc(C)cc(C)c1.
What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is MITFKQMQYGWWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-7-33(27(36)23(13-14-24(30)34)32-28(37)38-29(4,5)6)25(22-16-19(2)15-20(3)17-22)26(35)31-18-21-11-9-8-10-12-21/h1,8-12,15-17,23,25H,13-14,18H2,2-6H3,(H2,30,34)(H,31,35)(H,32,37).
What are the key properties of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 520.63 g/mol, XLogP of 3.24, 10 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-(3,5-dimethylphenyl)-2-oxoethyl]-ethynylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18061424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).