tert-butyl N-[[3-[[[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-oxopyrazin-2-yl]amino]methyl]phenyl]methyl]carbamate

C28H33N5O4 — CID 86669859

IUPACtert-butyl N-[[3-[[[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-oxopyrazin-2-yl]amino]methyl]phenyl]methyl]carbamate
SMILESCc1ccc(C(=O)NC2CC2)cc1-n1ccnc(NCc2cccc(CNC(=O)OC(C)(C)C)c2)c1=O
InChIInChI=1S/C28H33N5O4/c1-18-8-9-21(25(34)32-22-10-11-22)15-23(18)33-13-12-29-24(26(33)35)30-16-19-6-5-7-20(14-19)17-31-27(36)37-28(2,3)4/h5-9,12-15,22H,10-11,16-17H2,1-4H3,(H,29,30)(H,31,36)(H,32,34)
InChIKeyOBDWNBJYGLGJLN-UHFFFAOYSA-N
MW503.60 g/mol
LogP4.07
Rot. Bonds8

About tert-butyl N-[[3-[[[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-oxopyrazin-2-yl]amino]methyl]phenyl]methyl]carbamate

tert-butyl N-[[3-[[[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-oxopyrazin-2-yl]amino]methyl]phenyl]methyl]carbamate (PubChem CID 86669859) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is tert-butyl N-[[3-[[[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-oxopyrazin-2-yl]amino]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-oxopyrazin-2-yl]amino]methyl]phenyl]methyl]carbamate
PubChem CID86669859
Molecular FormulaC28H33N5O4
Molecular Weight503.60 g/mol
Exact Mass503.25
IUPAC Nametert-butyl N-[[3-[[[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-oxopyrazin-2-yl]amino]methyl]phenyl]methyl]carbamate
SMILESCc1ccc(C(=O)NC2CC2)cc1-n1ccnc(NCc2cccc(CNC(=O)OC(C)(C)C)c2)c1=O
InChIInChI=1S/C28H33N5O4/c1-18-8-9-21(25(34)32-22-10-11-22)15-23(18)33-13-12-29-24(26(33)35)30-16-19-6-5-7-20(14-19)17-31-27(36)37-28(2,3)4/h5-9,12-15,22H,10-11,16-17H2,1-4H3,(H,29,30)(H,31,36)(H,32,34)
InChIKeyOBDWNBJYGLGJLN-UHFFFAOYSA-N
XLogP4.07
TPSA114.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[3-[[[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-oxopyrazin-2-yl]amino]methyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

N-cyclopropyl-3-[3-[(3-methoxyphenyl)methylamino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66689876
N-cyclopropyl-4-methyl-3-[3-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-2-oxopyrazin-1-yl]benzamide
CID 66688605
N-cyclopropyl-4-methyl-3-[2-oxo-3-(3-phenylpropylamino)pyrazin-1-yl]benzamide
CID 66689834
N-cyclopropyl-4-methyl-3-[2-oxo-3-[(2-phenylphenyl)methylamino]pyrazin-1-yl]benzamide
CID 66689632
N-cyclopropyl-4-methyl-3-[2-oxo-3-(1-phenylpropylamino)pyrazin-1-yl]benzamide
CID 77178772
N-cyclopropyl-3-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66689045
N-cyclopropyl-3-[3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66690094
3-[3-[[(1R,2R)-3-(tert-butylamino)-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 66689428
N-cyclopropyl-3-[3-[[(1R,2R)-3-hydroxy-2-methyl-1-phenylpropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66685987
3-[3-[[1-[2-(2-chloroethoxy)phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 66689514
N-cyclopropyl-4-methyl-3-[3-[[(1R,2R)-2-methyl-1-(3-methylphenyl)-3-pyrrolidin-1-ylpropyl]amino]-2-oxopyrazin-1-yl]benzamide
CID 66690535
N-cyclopropyl-3-[3-[[1-[3-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
CID 66689413

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-oxopyrazin-2-yl]amino]methyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-oxopyrazin-2-yl]amino]methyl]phenyl]methyl]carbamate (CID 86669859) is tert-butyl N-[[3-[[[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-oxopyrazin-2-yl]amino]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-oxopyrazin-2-yl]amino]methyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-oxopyrazin-2-yl]amino]methyl]phenyl]methyl]carbamate is Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(NCc2cccc(CNC(=O)OC(C)(C)C)c2)c1=O.
What is the InChIKey of tert-butyl N-[[3-[[[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-oxopyrazin-2-yl]amino]methyl]phenyl]methyl]carbamate?
The InChIKey is OBDWNBJYGLGJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-18-8-9-21(25(34)32-22-10-11-22)15-23(18)33-13-12-29-24(26(33)35)30-16-19-6-5-7-20(14-19)17-31-27(36)37-28(2,3)4/h5-9,12-15,22H,10-11,16-17H2,1-4H3,(H,29,30)(H,31,36)(H,32,34).
What are the key properties of tert-butyl N-[[3-[[[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-oxopyrazin-2-yl]amino]methyl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[[[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-oxopyrazin-2-yl]amino]methyl]phenyl]methyl]carbamate has a molecular weight of 503.60 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-oxopyrazin-2-yl]amino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 86669859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).